From f356f3f4f093224edc0c0c75856e1b773eec0203 Mon Sep 17 00:00:00 2001 From: Simran Bhalla Date: Mon, 30 Jun 2025 01:44:00 -0400 Subject: [PATCH 1/6] add pyscf-mrcc calculations for N/NR/FC --- N/NR/FC/pyscf-mrcc/2z_ROHF.txt | 3682 +++++++++++++++++++++ N/NR/FC/pyscf-mrcc/2z_UHF.txt | 5528 ++++++++++++++++++++++++++++++++ 2 files changed, 9210 insertions(+) create mode 100644 N/NR/FC/pyscf-mrcc/2z_ROHF.txt create mode 100644 N/NR/FC/pyscf-mrcc/2z_UHF.txt diff --git a/N/NR/FC/pyscf-mrcc/2z_ROHF.txt b/N/NR/FC/pyscf-mrcc/2z_ROHF.txt new file mode 100644 index 0000000..9c3b307 --- /dev/null +++ b/N/NR/FC/pyscf-mrcc/2z_ROHF.txt @@ -0,0 +1,3682 @@ +#INFO: **** input file is /lustre06/project/6058907/simran1/pyscf-mrcc/input.py **** +import pyscf +from pyscf import cc, lib, tools, scf, symm, ao2mo +from pyscf.gto.basis import parse_gaussian +from pyscf.cc.mrcc import MRCCInterface +from pyscf.scf import atom_hf + +name = 'out' +mol = pyscf.M( + atom = ''' + N + ''', + unit = 'angstrom', + basis = { + 'N' : parse_gaussian.load('N-aVDZ-EMSL.gbs', 'N') + }, + charge = 0, + spin = 3, + symmetry = True, + verbose = 9, + symmetry_subgroup = 'D2h', + output = name +'.txt', + max_memory = 4000, +) + +original_AtomSphAverageRHF = atom_hf.AtomSphAverageRHF + +class CustomAtomSphAverageRHF(original_AtomSphAverageRHF): + def __init__(self, mol): + super().__init__(mol) + self.max_cycle = 100 + self.direct_scf = False + +atom_hf.AtomSphAverageRHF = CustomAtomSphAverageRHF + +mf = mol.RHF().set( + conv_tol=1e-15, + max_cycle=9999, + ddm_tol=1e-15, + direct_scf=False, + chkfile=name + '.chk', + init_guess='atom', + irrep_nelec={'Ag': 4, 'B3u': 1, 'B2u': 1, 'B1u': 1} +) + +mf.kernel() + +atom_hf.AtomSphAverageRHF = original_AtomSphAverageRHF +#pyscf.tools.fcidump.from_chkfile_uhf('FCIdump',name+'.chk',tol=1e-18, float_format='% 0.20E',molpro_orbsym=False,orbsym=None) +pyscf.tools.fcidump.from_scf(mf,'fort.55',tol=1e-18, float_format='% 0.20E',molpro_orbsym=False) + +#MRCCInterface.run_mrcc(mf, fort_file='fort.55', mrcc_input_file='MINP', tol=1e-18, float_format='% 0.20E', molpro_orbsym=False) +#INFO: ******************** input file end ******************** + + +System: uname_result(system='Linux', node='narval3', release='4.18.0-553.50.1.el8_10.x86_64', version='#1 SMP Wed Apr 16 11:36:26 UTC 2025', machine='x86_64') Threads 64 +Python 3.13.2 (main, Feb 5 2025, 15:09:29) [GCC 13.3.0] +numpy 2.2.2 scipy 1.15.1 h5py 3.12.1 +Date: Wed Jun 4 19:37:07 2025 +PySCF version 2.8.0 +PySCF path /lustre06/project/6058907/simran1/pyscf-mrcc/lib/python3.13/site-packages/pyscf + +[CONFIG] ARGPARSE = False +[CONFIG] DEBUG = False +[CONFIG] MAX_MEMORY = 4000 +[CONFIG] TMPDIR = /tmp +[CONFIG] UNIT = angstrom +[CONFIG] VERBOSE = 3 +[CONFIG] conf_file = None +[INPUT] verbose = 9 +[INPUT] max_memory = 4000 +[INPUT] num. atoms = 1 +[INPUT] num. electrons = 7 +[INPUT] charge = 0 +[INPUT] spin (= nelec alpha-beta = 2S) = 3 +[INPUT] symmetry True subgroup D2h +[INPUT] Mole.unit = angstrom +[INPUT] Symbol X Y Z unit X Y Z unit Magmom +[INPUT] 1 N 0.000000000000 0.000000000000 0.000000000000 AA 0.000000000000 0.000000000000 0.000000000000 Bohr 0.0 +[INPUT] ---------------- BASIS SET ---------------- +[INPUT] l, kappa, [nprim/nctr], expnt, c_1 c_2 ... +[INPUT] N +[INPUT] 0 0 [9 /2 ] 9046 0.0007 -0.000153 + 1357 0.005389 -0.001208 + 309.3 0.027406 -0.005992 + 87.73 0.103207 -0.024544 + 28.56 0.278723 -0.067459 + 10.21 0.44854 -0.158078 + 3.838 0.278238 -0.121831 + 0.7466 0.01544 0.549003 + 0.2248 -0.002864 0.578815 +[INPUT] 0 0 [1 /1 ] 0.2248 1 +[INPUT] 0 0 [1 /1 ] 0.06124 1 +[INPUT] 1 0 [4 /1 ] 13.55 0.039919 + 2.917 0.217169 + 0.7973 0.510319 + 0.2185 0.462214 +[INPUT] 1 0 [1 /1 ] 0.2185 1 +[INPUT] 1 0 [1 /1 ] 0.05611 1 +[INPUT] 2 0 [1 /1 ] 0.817 1 +[INPUT] 2 0 [1 /1 ] 0.23 1 + +nuclear repulsion = 0 +point group symmetry = SO3, use subgroup D2h +symmetry origin: [0. 0. 0.] +symmetry axis x: [1. 0. 0.] +symmetry axis y: [0. 1. 0.] +symmetry axis z: [0. 0. 1.] +num. orbitals of irrep Ag = 8 +num. orbitals of irrep B1g = 2 +num. orbitals of irrep B2g = 2 +num. orbitals of irrep B3g = 2 +num. orbitals of irrep B1u = 3 +num. orbitals of irrep B2u = 3 +num. orbitals of irrep B3u = 3 +number of shells = 8 +number of NR pGTOs = 39 +number of NR cGTOs = 23 +basis = {'N': [[0, [9046.0, 0.0007, -0.000153], [1357.0, 0.005389, -0.001208], [309.3, 0.027406, -0.005992], [87.73, 0.103207, -0.024544], [28.56, 0.278723, -0.067459], [10.21, 0.44854, -0.158078], [3.838, 0.278238, -0.121831], [0.7466, 0.01544, 0.549003], [0.2248, -0.002864, 0.578815]], [0, [0.2248, 1.0]], [0, [0.06124, 1.0]], [1, [13.55, 0.039919], [2.917, 0.217169], [0.7973, 0.510319], [0.2185, 0.462214]], [1, [0.2185, 1.0]], [1, [0.05611, 1.0]], [2, [0.817, 1.0]], [2, [0.23, 1.0]]]} +ecp = {} +bas 0, expnt(s) = [9.046e+03 1.357e+03 3.093e+02 8.773e+01 2.856e+01 1.021e+01 3.838e+00 + 7.466e-01 2.248e-01] +bas 1, expnt(s) = [0.2248] +bas 2, expnt(s) = [0.06124] +bas 3, expnt(s) = [13.55 2.917 0.7973 0.2185] +bas 4, expnt(s) = [0.2185] +bas 5, expnt(s) = [0.05611] +bas 6, expnt(s) = [0.817] +bas 7, expnt(s) = [0.23] +CPU time: 0.97 +arg.atm = [[ 7 20 1 23 0 0]] +arg.bas = [[ 0 0 9 2 0 24 33 0] + [ 0 0 1 1 0 51 52 0] + [ 0 0 1 1 0 53 54 0] + [ 0 1 4 1 0 55 59 0] + [ 0 1 1 1 0 63 64 0] + [ 0 1 1 1 0 65 66 0] + [ 0 2 1 1 0 67 68 0] + [ 0 2 1 1 0 69 70 0]] +arg.env = [ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 + 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 + 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 + 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 + 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 + 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 + 9.04600000e+03 1.35700000e+03 3.09300000e+02 8.77300000e+01 + 2.85600000e+01 1.02100000e+01 3.83800000e+00 7.46600000e-01 + 2.24800000e-01 1.64042177e+00 3.04409439e+00 5.10676225e+00 + 7.47455423e+00 8.69974465e+00 6.47270078e+00 1.92757026e+00 + 3.13312939e-02 -2.36230130e-03 -3.58549285e-01 -6.82365109e-01 + -1.11653344e+00 -1.77754839e+00 -2.10558871e+00 -2.28115991e+00 + -8.44017650e-01 1.11405261e+00 4.77421529e-01 2.24800000e-01 + 8.24825833e-01 6.12400000e-02 3.11022216e-01 1.35500000e+01 + 2.91700000e+00 7.97300000e-01 2.18500000e-01 3.02752891e+00 + 2.41519886e+00 1.12163995e+00 2.01438243e-01 2.18500000e-01 + 4.35811508e-01 5.61100000e-02 7.96681493e-02 8.17000000e-01 + 1.83196843e+00 2.30000000e-01 1.99321019e-01] +ecpbas = [] + + +******** ******** +method = SymAdaptedROHF +initial guess = atom +damping factor = 0 +level_shift factor = 0 +DIIS = +diis_start_cycle = 1 +diis_space = 8 +diis_damp = 0 +SCF conv_tol = 1e-15 +SCF conv_tol_grad = None +SCF ddm_tol = 1e-15 +SCF max_cycles = 9999 +direct_scf = False +chkfile to save SCF result = out.chk +max_memory 4000 MB (current use 85 MB) +num. doubly occ = 2 num. singly occ = 3 +irrep_nelec {'Ag': 4, 'B3u': 1, 'B2u': 1, 'B1u': 1} +Freeze 7 electrons in irreps ['Ag', 'B3u', 'B2u', 'B1u'] + 0 free electrons in irreps B1g B2g B3g +cond(S) = 88.23255039944318 +Set gradient conv threshold to 3.16228e-08 +Initial guess from the superposition of atomic densities. +Spherically averaged atomic HF for {'N'} + + +******** ******** +method = CustomAtomSphAverageRHF +initial guess = minao +damping factor = 0 +level_shift factor = 0 +DIIS = +diis_start_cycle = 1 +diis_space = 8 +diis_damp = 0 +SCF conv_tol = 1e-09 +SCF conv_tol_grad = None +SCF ddm_tol = 1e-10 +SCF max_cycles = 100 +direct_scf = False +chkfile to save SCF result = /tmp/tmpx8vzksnp +max_memory 4000 MB (current use 86 MB) +atom = N +Set gradient conv threshold to 3.16228e-05 +Initial guess from minao. +Nelec from initial guess = 6.998830474197233 +E1 = -74.23914991285118 E_coul = 20.45735422537929 +init E= -53.7817956874719 +l = 0 e_0 = -15.5387546 +l = 0 e_1 = -0.914097449 +l = 0 e_2 = 0.153713476 +l = 0 e_3 = 1.37196991 +l = 1 e_0 = -0.166064547 +l = 1 e_1 = 0.175566151 +l = 1 e_2 = 1.13819897 +l = 2 e_0 = 0.691314519 +l = 2 e_1 = 2.49882579 + CPU time for initialize scf 10.27 sec, wall time 1.70 sec +l = 0 e_0 = -15.5387546 +l = 0 e_1 = -0.914097449 +l = 0 e_2 = 0.153713476 +l = 0 e_3 = 1.37196991 +l = 1 e_0 = -0.166064547 +l = 1 e_1 = 0.175566151 +l = 1 e_2 = 1.13819897 +l = 2 e_0 = 0.691314519 +l = 2 e_1 = 2.49882579 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -72.54049767912306 E_coul = 18.71039081753589 +cycle= 1 E= -53.8301068615872 delta_E= -0.0483 |g|= 0 |ddm|= 0.397 + CPU time for cycle= 1 2.16 sec, wall time 0.31 sec +diis-norm(errvec)=0.260557 +diis-c [-0.06788971 1. ] +l = 0 e_0 = -15.9940735 +l = 0 e_1 = -1.09872612 +l = 0 e_2 = 0.129031889 +l = 0 e_3 = 1.2418988 +l = 1 e_0 = -0.317483606 +l = 1 e_1 = 0.157761231 +l = 1 e_2 = 1.00176589 +l = 2 e_0 = 0.640229144 +l = 2 e_1 = 2.33993257 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -73.4180670478482 E_coul = 19.578323560245654 +cycle= 2 E= -53.8397434876025 delta_E= -0.00964 |g|= 0 |ddm|= 0.436 + CPU time for cycle= 2 4.19 sec, wall time 0.70 sec +diis-norm(errvec)=0.105875 +diis-c [-5.89599037e-04 2.84303569e-01 7.15696431e-01] +l = 0 e_0 = -15.8285411 +l = 0 e_1 = -1.03608023 +l = 0 e_2 = 0.13748539 +l = 0 e_3 = 1.28594555 +l = 1 e_0 = -0.261182486 +l = 1 e_1 = 0.165046201 +l = 1 e_2 = 1.05212377 +l = 2 e_0 = 0.6588248 +l = 2 e_1 = 2.39808118 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -73.12168469609958 E_coul = 19.27909870479826 +cycle= 3 E= -53.8425859913013 delta_E= -0.00284 |g|= 0 |ddm|= 0.0974 + CPU time for cycle= 3 4.73 sec, wall time 0.80 sec +diis-norm(errvec)=0.0112253 +diis-c [-1.62028534e-06 -9.99080254e-02 -1.29889418e-01 1.22979744e+00] +l = 0 e_0 = -15.8366919 +l = 0 e_1 = -1.04058211 +l = 0 e_2 = 0.137004411 +l = 0 e_3 = 1.28331066 +l = 1 e_0 = -0.263501946 +l = 1 e_1 = 0.164910311 +l = 1 e_2 = 1.05025053 +l = 2 e_0 = 0.658060396 +l = 2 e_1 = 2.39564485 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -73.13711053379848 E_coul = 19.294505958430058 +cycle= 4 E= -53.8426045753684 delta_E= -1.86e-05 |g|= 0 |ddm|= 0.0229 + CPU time for cycle= 4 4.45 sec, wall time 0.79 sec +diis-norm(errvec)=0.000610928 +diis-c [-1.42439838e-08 3.08092896e-03 6.34281718e-03 -7.54204222e-02 + 1.06599668e+00] +l = 0 e_0 = -15.837082 +l = 0 e_1 = -1.04086367 +l = 0 e_2 = 0.136887696 +l = 0 e_3 = 1.28301244 +l = 1 e_0 = -0.263687448 +l = 1 e_1 = 0.164828545 +l = 1 e_2 = 1.0499663 +l = 2 e_0 = 0.657894731 +l = 2 e_1 = 2.39532464 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -73.13826526880831 E_coul = 19.29566062872177 +cycle= 5 E= -53.8426046400865 delta_E= -6.47e-08 |g|= 0 |ddm|= 0.00102 + CPU time for cycle= 5 4.37 sec, wall time 0.70 sec +diis-norm(errvec)=1.1181e-05 +diis-c [-1.16701003e-11 2.66632123e-04 1.31418557e-04 -1.24296347e-03 + -6.73654202e-02 1.06821033e+00] +l = 0 e_0 = -15.8370799 +l = 0 e_1 = -1.04086778 +l = 0 e_2 = 0.136886364 +l = 0 e_3 = 1.28301199 +l = 1 e_0 = -0.263690114 +l = 1 e_1 = 0.16482884 +l = 1 e_2 = 1.04996609 +l = 2 e_0 = 0.657892667 +l = 2 e_1 = 2.39532316 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -73.13824117292528 E_coul = 19.29563653276565 +cycle= 6 E= -53.8426046401596 delta_E= -7.31e-11 |g|= 0 |ddm|= 8.51e-06 + CPU time for cycle= 6 4.60 sec, wall time 0.80 sec +diis-norm(errvec)=3.88963e-07 +diis-c [-2.72129299e-16 -2.07038575e-06 1.53684753e-05 -1.30004497e-04 + 5.17340855e-03 -8.90442548e-02 1.08398755e+00] +l = 0 e_0 = -15.8370804 +l = 0 e_1 = -1.0408682 +l = 0 e_2 = 0.136886329 +l = 0 e_3 = 1.28301192 +l = 1 e_0 = -0.263690432 +l = 1 e_1 = 0.164828861 +l = 1 e_2 = 1.04996597 +l = 2 e_0 = 0.657892556 +l = 2 e_1 = 2.39532295 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -73.13824084052624 E_coul = 19.295636200366474 +cycle= 7 E= -53.8426046401598 delta_E= -1.35e-13 |g|= 0 |ddm|= 2.97e-07 + CPU time for cycle= 7 4.55 sec, wall time 0.71 sec +diis-norm(errvec)=5.52726e-09 +Linear dependence found in DIIS error vectors. +diis-c [-1.15056475e-15 -8.70524501e-07 7.15447074e-06 -6.06279841e-05 + 2.36966505e-03 -4.07630577e-02 4.96522703e-01 5.41925034e-01] +l = 0 e_0 = -15.8370804 +l = 0 e_1 = -1.0408682 +l = 0 e_2 = 0.136886328 +l = 0 e_3 = 1.28301192 +l = 1 e_0 = -0.263690434 +l = 1 e_1 = 0.164828861 +l = 1 e_2 = 1.04996597 +l = 2 e_0 = 0.657892555 +l = 2 e_1 = 2.39532295 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -73.13824084330038 E_coul = 19.295636203140592 +cycle= 8 E= -53.8426046401598 delta_E= -2.84e-14 |g|= 0 |ddm|= 5.2e-09 + CPU time for cycle= 8 4.30 sec, wall time 0.70 sec +diis-norm(errvec)=2.80852e-09 +Linear dependence found in DIIS error vectors. +diis-c [-9.68780734e-16 -5.38151853e-07 4.67901648e-06 -3.96827557e-05 + 1.53682646e-03 -2.64276862e-02 3.22013236e-01 3.51457679e-01 + 3.51455487e-01] +l = 0 e_0 = -15.8370804 +l = 0 e_1 = -1.0408682 +l = 0 e_2 = 0.136886328 +l = 0 e_3 = 1.28301192 +l = 1 e_0 = -0.263690434 +l = 1 e_1 = 0.164828861 +l = 1 e_2 = 1.04996597 +l = 2 e_0 = 0.657892555 +l = 2 e_1 = 2.39532295 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -73.13824084417546 E_coul = 19.29563620401569 +cycle= 9 E= -53.8426046401598 delta_E= 2.84e-14 |g|= 0 |ddm|= 1.7e-09 + CPU time for cycle= 9 4.69 sec, wall time 0.80 sec +diis-norm(errvec)=1.9207e-09 +Linear dependence found in DIIS error vectors. +diis-c [-3.06429683e-16 2.59654571e-01 3.86947014e-06 -3.31945197e-05 + 1.10216250e-03 -1.88786933e-02 2.38888727e-01 2.59616850e-01 + 2.59645708e-01] +l = 0 e_0 = -15.8370804 +l = 0 e_1 = -1.0408682 +l = 0 e_2 = 0.136886328 +l = 0 e_3 = 1.28301192 +l = 1 e_0 = -0.263690435 +l = 1 e_1 = 0.16482886 +l = 1 e_2 = 1.04996597 +l = 2 e_0 = 0.657892555 +l = 2 e_1 = 2.39532295 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -73.13824084681345 E_coul = 19.295636206653697 +cycle= 10 E= -53.8426046401597 delta_E= 1.42e-14 |g|= 0 |ddm|= 2.17e-09 + CPU time for cycle= 10 4.54 sec, wall time 0.80 sec +diis-norm(errvec)=8.75201e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.79842636e-17 2.49494729e-01 2.49408037e-01 1.94677758e-08 + -5.15342727e-06 -4.13841631e-05 2.96506295e-03 2.48841762e-01 + 2.49336927e-01] +l = 0 e_0 = -15.8370804 +l = 0 e_1 = -1.0408682 +l = 0 e_2 = 0.136886328 +l = 0 e_3 = 1.28301192 +l = 1 e_0 = -0.263690435 +l = 1 e_1 = 0.164828861 +l = 1 e_2 = 1.04996597 +l = 2 e_0 = 0.657892555 +l = 2 e_1 = 2.39532295 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -73.13824084515144 E_coul = 19.29563620499169 +cycle= 11 E= -53.8426046401597 delta_E= 0 |g|= 0 |ddm|= 6.24e-10 + CPU time for cycle= 11 4.22 sec, wall time 0.70 sec +diis-norm(errvec)=5.80131e-10 +Linear dependence found in DIIS error vectors. +diis-c [ 6.07956825e-17 2.00335126e-01 2.00266226e-01 2.00525858e-01 + -3.09163484e-06 4.09799461e-05 -1.19969053e-03 1.99823358e-01 + 2.00211233e-01] +l = 0 e_0 = -15.8370804 +l = 0 e_1 = -1.0408682 +l = 0 e_2 = 0.136886328 +l = 0 e_3 = 1.28301192 +l = 1 e_0 = -0.263690436 +l = 1 e_1 = 0.164828861 +l = 1 e_2 = 1.04996597 +l = 2 e_0 = 0.657892555 +l = 2 e_1 = 2.39532295 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -73.1382408453689 E_coul = 19.295636205209107 +cycle= 12 E= -53.8426046401598 delta_E= -4.26e-14 |g|= 0 |ddm|= 1.58e-10 + CPU time for cycle= 12 4.74 sec, wall time 0.80 sec +diis-norm(errvec)=4.18796e-10 +Linear dependence found in DIIS error vectors. +diis-c [-5.15090296e-17 1.67580118e-01 1.67879935e-01 1.68043075e-01 + 1.68119551e-01 1.28101703e-04 -5.33215918e-03 1.66310637e-01 + 1.67270741e-01] +l = 0 e_0 = -15.8370804 +l = 0 e_1 = -1.0408682 +l = 0 e_2 = 0.136886328 +l = 0 e_3 = 1.28301192 +l = 1 e_0 = -0.263690436 +l = 1 e_1 = 0.164828861 +l = 1 e_2 = 1.04996597 +l = 2 e_0 = 0.657892555 +l = 2 e_1 = 2.39532295 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -73.13824084635351 E_coul = 19.29563620619371 +cycle= 13 E= -53.8426046401598 delta_E= -1.42e-14 |g|= 0 |ddm|= 2.6e-10 + CPU time for cycle= 13 3.97 sec, wall time 0.61 sec +diis-norm(errvec)=2.21154e-10 +Linear dependence found in DIIS error vectors. +diis-c [ 2.27046017e-16 1.43051022e-01 1.43161170e-01 1.43288184e-01 + 1.43333187e-01 1.43392244e-01 -1.50506714e-03 1.42387752e-01 + 1.42891507e-01] +l = 0 e_0 = -15.8370804 +l = 0 e_1 = -1.0408682 +l = 0 e_2 = 0.136886328 +l = 0 e_3 = 1.28301192 +l = 1 e_0 = -0.263690436 +l = 1 e_1 = 0.164828861 +l = 1 e_2 = 1.04996597 +l = 2 e_0 = 0.657892555 +l = 2 e_1 = 2.39532295 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -73.13824084717173 E_coul = 19.295636207012 +cycle= 14 E= -53.8426046401597 delta_E= 7.11e-14 |g|= 0 |ddm|= 5.77e-10 + CPU time for cycle= 14 4.67 sec, wall time 0.80 sec +diis-norm(errvec)=3.77495e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +l = 0 e_0 = -15.8370804 +l = 0 e_1 = -1.0408682 +l = 0 e_2 = 0.136886328 +l = 0 e_3 = 1.28301192 +l = 1 e_0 = -0.263690436 +l = 1 e_1 = 0.164828861 +l = 1 e_2 = 1.04996597 +l = 2 e_0 = 0.657892555 +l = 2 e_1 = 2.39532295 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -73.1382408468954 E_coul = 19.295636206735633 +cycle= 15 E= -53.8426046401598 delta_E= -2.84e-14 |g|= 0 |ddm|= 2.45e-10 + CPU time for cycle= 15 4.86 sec, wall time 0.80 sec +diis-norm(errvec)=2.53856e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +l = 0 e_0 = -15.8370804 +l = 0 e_1 = -1.0408682 +l = 0 e_2 = 0.136886328 +l = 0 e_3 = 1.28301192 +l = 1 e_0 = -0.263690436 +l = 1 e_1 = 0.164828861 +l = 1 e_2 = 1.04996597 +l = 2 e_0 = 0.657892555 +l = 2 e_1 = 2.39532295 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -73.13824084636524 E_coul = 19.295636206205444 +cycle= 16 E= -53.8426046401598 delta_E= -2.84e-14 |g|= 0 |ddm|= 9.92e-11 + CPU time for cycle= 16 4.44 sec, wall time 0.79 sec +l = 0 e_0 = -15.8370804 +l = 0 e_1 = -1.0408682 +l = 0 e_2 = 0.136886328 +l = 0 e_3 = 1.28301192 +l = 1 e_0 = -0.263690436 +l = 1 e_1 = 0.164828861 +l = 1 e_2 = 1.04996597 +l = 2 e_0 = 0.657892555 +l = 2 e_1 = 2.39532295 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -73.13824084583261 E_coul = 19.295636205672825 +Extra cycle E= -53.8426046401598 delta_E= 0 |g|= 0 |ddm|= 9.92e-11 + CPU time for scf_cycle 81.38 sec, wall time 13.50 sec + CPU time for SCF 81.38 sec, wall time 13.51 sec +Atomic HF for atom N converged. SCF energy = -53.8426046401598 + +Atom N, E = -53.8426046402 +Nelec from initial guess = (np.float64(3.5000000000000027), np.float64(3.5000000000000027)) +E1 = -73.13824084583261 Ecoul = 19.29563620567283 +init E= -53.8426046401598 + CPU time for initialize scf 90.10 sec, wall time 15.64 sec +HOMO (B1u) = -0.263690435873537 LUMO (Ag) = 0.13688632756479 +double occ irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +single occ irrep_nelec = [0, 0, 0, 0, 1, 1, 1] + Roothaan | alpha | beta + Highest 2-occ = -1.04086820030248 | -1.04086820030248 | -1.04086820030248 + Lowest 0-occ = 0.13688632756479 | 0.136886327564789 | 0.136886327564789 + 1-occ = -0.263690435873537 | -0.263690435873537 | -0.263690435873537 + 1-occ = -0.263690435873537 | -0.263690435873537 | -0.263690435873537 + 1-occ = -0.263690435873538 | -0.263690435873538 | -0.263690435873538 + Roothaan mo_energy = +[-15.83708036 -1.0408682 0.13688633 0.65789255 0.65789255 + 1.28301192 2.39532295 2.39532295 0.65789255 2.39532295 + 0.65789255 2.39532295 0.65789255 2.39532295 -0.26369044 + 0.16482886 1.04996597 -0.26369044 0.16482886 1.04996597 + -0.26369044 0.16482886 1.04996597] + alpha mo_energy = +[-15.83708036 -1.0408682 0.13688633 0.65789255 0.65789255 + 1.28301192 2.39532295 2.39532295 0.65789255 2.39532295 + 0.65789255 2.39532295 0.65789255 2.39532295 -0.26369044 + 0.16482886 1.04996597 -0.26369044 0.16482886 1.04996597 + -0.26369044 0.16482886 1.04996597] + beta mo_energy = +[-15.83708036 -1.0408682 0.13688633 0.65789255 0.65789255 + 1.28301192 2.39532295 2.39532295 0.65789255 2.39532295 + 0.65789255 2.39532295 0.65789255 2.39532295 -0.26369044 + 0.16482886 1.04996597 -0.26369044 0.16482886 1.04996597 + -0.26369044 0.16482886 1.04996597] +E1 = -73.1382408460684 Ecoul = 18.7810061285935 +cycle= 1 E= -54.3572347174749 delta_E= -0.515 |g|= 0.173 |ddm|= 0.402 + CPU time for cycle= 1 2.23 sec, wall time 0.39 sec +diis-norm(errvec)=0.244356 +diis-c [-0.05970968 1. ] +HOMO (B3u) = -0.277599927146499 LUMO (Ag) = 0.136886327567234 +double occ irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +single occ irrep_nelec = [0, 0, 0, 0, 1, 1, 1] + Roothaan | alpha | beta + Highest 2-occ = -1.04086820027987 | -1.23246493043055 | -0.849271470129189 + Lowest 0-occ = 0.136886327567234 | 0.121392502011115 | 0.152380153123352 + 1-occ = -0.277599927146501 | -0.613521580171838 | 0.112604085104589 + 1-occ = -0.277599927146501 | -0.613521580171839 | 0.112604085104589 + 1-occ = -0.277599927146499 | -0.613521580171838 | 0.112604085104591 + Roothaan mo_energy = +[-15.83708036 -1.0408682 0.13688633 0.65789255 0.65789255 + 1.28301192 2.39532295 2.39532295 0.65789255 2.39532295 + 0.65789255 2.39532295 0.65789255 2.39532295 -0.27759993 + 0.17440098 1.05430335 -0.27759993 0.17440098 1.05430335 + -0.27759993 0.17440098 1.05430335] + alpha mo_energy = +[-15.87220165 -1.23246493 0.1213925 0.61854227 0.61854227 + 1.23419923 2.31704691 2.31704691 0.61854227 2.31704691 + 0.61854227 2.31704691 0.61854227 2.31704691 -0.61352158 + 0.1467316 0.98023035 -0.61352158 0.1467316 0.98023035 + -0.61352158 0.1467316 0.98023035] + beta mo_energy = +[-15.80195908 -0.84927147 0.15238015 0.69724284 0.69724284 + 1.33182461 2.47359898 2.47359898 0.69724284 2.47359898 + 0.69724284 2.47359898 0.69724284 2.47359898 0.11260409 + 0.16514308 1.11102126 0.11260409 0.16514308 1.11102126 + 0.11260409 0.16514308 1.11102126] +E1 = -74.17443421163453 Ecoul = 19.78930067411909 +cycle= 2 E= -54.3851335375154 delta_E= -0.0279 |g|= 0.106 |ddm|= 0.231 + CPU time for cycle= 2 4.88 sec, wall time 0.75 sec +diis-norm(errvec)=0.15006 +diis-c [-0.00988368 0.33491137 0.66508863] +HOMO (B1u) = -0.192010339533738 LUMO (Ag) = 0.148164117664098 +double occ irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +single occ irrep_nelec = [0, 0, 0, 0, 1, 1, 1] + Roothaan | alpha | beta + Highest 2-occ = -0.962457683226579 | -1.13185236960837 | -0.71456746715383 + Lowest 0-occ = 0.148164117664098 | 0.143288100034043 | 0.164279360947322 + 1-occ = -0.192010339533738 | -0.542658728256044 | 0.234955215904052 + 1-occ = -0.192010339533739 | -0.542658728256045 | 0.234955215904051 + 1-occ = -0.192010339533738 | -0.542658728256045 | 0.234955215904051 + Roothaan mo_energy = +[-15.65464308 -0.96245768 0.14816412 0.68082097 0.68082097 + 1.33810334 2.46241706 2.46241706 0.68082097 2.46241706 + 0.68082097 2.46241706 0.68082097 2.46241706 -0.19201034 + 0.16822022 1.10273039 -0.19201034 0.16822022 1.10273039 + -0.19201034 0.16822022 1.10273039] + alpha mo_energy = +[-15.60668878 -1.13185237 0.1432881 0.66020991 0.66020991 + 1.31206467 2.40705957 2.40705957 0.66020991 2.40705957 + 0.66020991 2.40705957 0.66020991 2.40705957 -0.54265873 + 0.15781861 1.05111098 -0.54265873 0.15781861 1.05111098 + -0.54265873 0.15781861 1.05111098] + beta mo_energy = +[-15.51887121 -0.71456747 0.16427936 0.72437413 0.72437413 + 1.42022724 2.58549578 2.58549578 0.72437413 2.58549578 + 0.72437413 2.58549578 0.72437413 2.58549578 0.23495522 + 0.17915627 1.206244 0.23495522 0.17915627 1.206244 + 0.23495522 0.17915627 1.206244 ] +E1 = -73.91759605362591 Ecoul = 19.52793441482802 +cycle= 3 E= -54.3896616387979 delta_E= -0.00453 |g|= 0.024 |ddm|= 0.0983 + CPU time for cycle= 3 4.84 sec, wall time 0.80 sec +diis-norm(errvec)=0.0338881 +diis-c [-6.51400647e-05 -1.14369369e-01 -3.51640112e-01 1.46600948e+00] +HOMO (B2u) = -0.181276200603885 LUMO (Ag) = 0.151024533281144 +double occ irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +single occ irrep_nelec = [0, 0, 0, 0, 1, 1, 1] + Roothaan | alpha | beta + Highest 2-occ = -0.948118668504833 | -1.15408664991359 | -0.744562850346901 + Lowest 0-occ = 0.151024533281144 | 0.138973541740385 | 0.162195652744538 + 1-occ = -0.181276200603885 | -0.565202338744389 | 0.205334895869447 + 1-occ = -0.181276200603885 | -0.565202338744389 | 0.205334895869447 + 1-occ = -0.181276200603885 | -0.565202338744388 | 0.205334895869447 + Roothaan mo_energy = +[-15.63547224 -0.94811867 0.15102453 0.68468647 0.68468647 + 1.34898338 2.47107514 2.47107514 0.68468647 2.47107514 + 0.68468647 2.47107514 0.68468647 2.47107514 -0.1812762 + 0.16673963 1.1074345 -0.1812762 0.16673963 1.1074345 + -0.1812762 0.16673963 1.1074345 ] + alpha mo_energy = +[-15.6762137 -1.15408665 0.13897354 0.65107601 0.65107601 + 1.2941651 2.38391709 2.38391709 0.65107601 2.38391709 + 0.65107601 2.38391709 0.65107601 2.38391709 -0.56520234 + 0.15656027 1.03247745 -0.56520234 0.15656027 1.03247745 + -0.56520234 0.15656027 1.03247745] + beta mo_energy = +[-15.59131361 -0.74456285 0.16219565 0.71778648 0.71778648 + 1.40162761 2.5584824 2.5584824 0.71778648 2.5584824 + 0.71778648 2.5584824 0.71778648 2.5584824 0.2053349 + 0.1759487 1.18273852 0.2053349 0.1759487 1.18273852 + 0.2053349 0.1759487 1.18273852] +E1 = -73.91806405734363 Ecoul = 19.528224217051708 +cycle= 4 E= -54.3898398402919 delta_E= -0.000178 |g|= 0.00425 |ddm|= 0.0452 + CPU time for cycle= 4 4.54 sec, wall time 0.79 sec +diis-norm(errvec)=0.00601426 +diis-c [-8.10704915e-06 -2.69345984e-02 -1.17183853e-01 4.41384806e-01 + 7.02733646e-01] +HOMO (B2u) = -0.181519723976825 LUMO (Ag) = 0.150985096696426 +double occ irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +single occ irrep_nelec = [0, 0, 0, 0, 1, 1, 1] + Roothaan | alpha | beta + Highest 2-occ = -0.948347781939462 | -1.15252629024369 | -0.741608397463778 + Lowest 0-occ = 0.150985096696426 | 0.139736809314819 | 0.162589236752619 + 1-occ = -0.181519723976826 | -0.566457369544001 | 0.205572647667197 + 1-occ = -0.181519723976825 | -0.566457369544 | 0.205572647667197 + 1-occ = -0.181519723976826 | -0.566457369544 | 0.205572647667197 + Roothaan mo_energy = +[-15.63681765 -0.94834778 0.1509851 0.68460203 0.68460203 + 1.3486092 2.4706336 2.4706336 0.68460203 2.4706336 + 0.68460203 2.4706336 0.68460203 2.4706336 -0.18151972 + 0.16652903 1.10700898 -0.18151972 0.16652903 1.10700898 + -0.18151972 0.16652903 1.10700898] + alpha mo_energy = +[-15.67687112 -1.15252629 0.13973681 0.65190854 0.65190854 + 1.2955223 2.38394834 2.38394834 0.65190854 2.38394834 + 0.65190854 2.38394834 0.65190854 2.38394834 -0.56645737 + 0.15659558 1.03213529 -0.56645737 0.15659558 1.03213529 + -0.56645737 0.15659558 1.03213529] + beta mo_energy = +[-15.5912593 -0.7416084 0.16258924 0.71803659 0.71803659 + 1.40336883 2.55937783 2.55937783 0.71803659 2.55937783 + 0.71803659 2.55937783 0.71803659 2.55937783 0.20557265 + 0.17685446 1.18324136 0.20557265 0.17685446 1.18324136 + 0.20557265 0.17685446 1.18324136] +E1 = -73.90585105100669 Ecoul = 19.515980449682903 +cycle= 5 E= -54.3898706013238 delta_E= -3.08e-05 |g|= 0.000327 |ddm|= 0.00481 + CPU time for cycle= 5 4.59 sec, wall time 0.80 sec +diis-norm(errvec)=0.000462906 +diis-c [-6.73023303e-08 2.95172700e-03 1.11784343e-02 -3.96515582e-02 + -9.84875334e-02 1.12400893e+00] +HOMO (B1u) = -0.181948704113406 LUMO (Ag) = 0.150841400304141 +double occ irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +single occ irrep_nelec = [0, 0, 0, 0, 1, 1, 1] + Roothaan | alpha | beta + Highest 2-occ = -0.948704513681437 | -1.15379218463506 | -0.743399988564038 + Lowest 0-occ = 0.150841400304141 | 0.139329702148398 | 0.162406084156414 + 1-occ = -0.181948704113406 | -0.567488086829201 | 0.203769902912329 + 1-occ = -0.181948704113406 | -0.567488086829201 | 0.203769902912329 + 1-occ = -0.181948704113408 | -0.567488086829202 | 0.203769902912329 + Roothaan mo_energy = +[-15.63730964 -0.94870451 0.1508414 0.68434407 0.68434407 + 1.34822375 2.47014865 2.47014865 0.68434407 2.47014865 + 0.68434407 2.47014865 0.68434407 2.47014865 -0.1819487 + 0.16662637 1.10647637 -0.1819487 0.16662637 1.10647637 + -0.1819487 0.16662637 1.10647637] + alpha mo_energy = +[-15.67986068 -1.15379218 0.1393297 0.65124973 0.65124973 + 1.29447456 2.38270848 2.38270848 0.65124973 2.38270848 + 0.65124973 2.38270848 0.65124973 2.38270848 -0.56748809 + 0.15646994 1.03112428 -0.56748809 0.15646994 1.03112428 + -0.56748809 0.15646994 1.03112428] + beta mo_energy = +[-15.59437308 -0.74339999 0.16240608 0.71753487 0.71753487 + 1.40215329 2.55780234 2.55780234 0.71753487 2.55780234 + 0.71753487 2.55780234 0.71753487 2.55780234 0.2037699 + 0.17680737 1.18201218 0.2037699 0.17680737 1.18201218 + 0.2037699 0.17680737 1.18201218] +E1 = -73.90487115678995 Ecoul = 19.515000439383016 +cycle= 6 E= -54.3898707174069 delta_E= -1.16e-07 |g|= 8.53e-05 |ddm|= 0.000392 + CPU time for cycle= 6 4.54 sec, wall time 0.71 sec +diis-norm(errvec)=0.000120584 +diis-c [-6.33210214e-12 1.09776845e-04 5.79039983e-04 -3.35845961e-03 + 2.75577718e-02 -1.66858051e-01 1.14196992e+00] +HOMO (B3u) = -0.181940032387873 LUMO (Ag) = 0.150848486225087 +double occ irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +single occ irrep_nelec = [0, 0, 0, 0, 1, 1, 1] + Roothaan | alpha | beta + Highest 2-occ = -0.948690418746621 | -1.15389545763702 | -0.743548081411732 + Lowest 0-occ = 0.150848486225087 | 0.139295252776092 | 0.162390360485588 + 1-occ = -0.181940032387874 | -0.567573224250317 | 0.203642526016269 + 1-occ = -0.181940032387874 | -0.567573224250317 | 0.203642526016268 + 1-occ = -0.181940032387873 | -0.567573224250317 | 0.203642526016269 + Roothaan mo_energy = +[-15.63729321 -0.94869042 0.15084849 0.6843512 0.6843512 + 1.34823836 2.47016333 2.47016333 0.6843512 2.47016333 + 0.6843512 2.47016333 0.6843512 2.47016333 -0.18194003 + 0.16662283 1.10649495 -0.18194003 0.16662283 1.10649495 + -0.18194003 0.16662283 1.10649495] + alpha mo_energy = +[-15.68009241 -1.15389546 0.13929525 0.65119246 0.65119246 + 1.29438328 2.38260403 2.38260403 0.65119246 2.38260403 + 0.65119246 2.38260403 0.65119246 2.38260403 -0.56757322 + 0.15645975 1.03103915 -0.56757322 0.15645975 1.03103915 + -0.56757322 0.15645975 1.03103915] + beta mo_energy = +[-15.59461466 -0.74354808 0.16239036 0.71748945 0.71748945 + 1.40204972 2.55767118 2.55767118 0.71748945 2.55767118 + 0.71748945 2.55767118 0.71748945 2.55767118 0.20364253 + 0.17678152 1.18191089 0.20364253 0.17678152 1.18191089 + 0.20364253 0.17678152 1.18191089] +E1 = -73.9051037477301 Ecoul = 19.515233018666084 +cycle= 7 E= -54.389870729064 delta_E= -1.17e-08 |g|= 3.49e-06 |ddm|= 8.97e-05 + CPU time for cycle= 7 4.51 sec, wall time 0.80 sec +diis-norm(errvec)=4.93436e-06 +diis-c [-1.60560273e-15 2.11317611e-06 -3.52786131e-06 4.83318037e-05 + -1.02693595e-03 1.00158354e-02 -7.74910345e-02 1.06845522e+00] +HOMO (B1u) = -0.181938717703113 LUMO (Ag) = 0.150848955321748 +double occ irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +single occ irrep_nelec = [0, 0, 0, 0, 1, 1, 1] + Roothaan | alpha | beta + Highest 2-occ = -0.948689172142063 | -1.15386989098611 | -0.743511223915687 + Lowest 0-occ = 0.150848955321748 | 0.139303166516515 | 0.162394199458776 + 1-occ = -0.181938717703113 | -0.567556206843765 | 0.203676459852338 + 1-occ = -0.181938717703113 | -0.567556206843765 | 0.203676459852338 + 1-occ = -0.181938717703113 | -0.567556206843764 | 0.203676459852337 + Roothaan mo_energy = +[-15.63729143 -0.94868917 0.15084896 0.68435191 0.68435191 + 1.3482396 2.47016471 2.47016471 0.68435191 2.47016471 + 0.68435191 2.47016471 0.68435191 2.47016471 -0.18193872 + 0.16662252 1.10649636 -0.18193872 0.16662252 1.10649636 + -0.18193872 0.16662252 1.10649636] + alpha mo_energy = +[-15.68003467 -1.15386989 0.13930317 0.65120475 0.65120475 + 1.2944037 2.3826264 2.3826264 0.65120475 2.3826264 + 0.65120475 2.3826264 0.65120475 2.3826264 -0.56755621 + 0.15646191 1.03105684 -0.56755621 0.15646191 1.03105684 + -0.56755621 0.15646191 1.03105684] + beta mo_energy = +[-15.59455331 -0.74351122 0.1623942 0.71749806 0.71749806 + 1.40207347 2.55770064 2.55770064 0.71749806 2.55770064 + 0.71749806 2.55770064 0.71749806 2.55770064 0.20367646 + 0.17678294 1.18193403 0.20367646 0.17678294 1.18193403 + 0.20367646 0.17678294 1.18193403] +E1 = -73.90511389938428 Ecoul = 19.515243170298014 +cycle= 8 E= -54.3898707290863 delta_E= -2.22e-11 |g|= 2.45e-08 |ddm|= 4.26e-06 + CPU time for cycle= 8 4.78 sec, wall time 0.80 sec +diis-norm(errvec)=3.46719e-08 +Linear dependence found in DIIS error vectors. +diis-c [-1.15470637e-15 9.84131691e-07 -1.48576210e-06 2.19706332e-05 + -4.74909230e-04 4.65396425e-03 -3.59851163e-02 4.97276455e-01 + 5.34508137e-01] +HOMO (B3u) = -0.181938723390786 LUMO (Ag) = 0.150848955231652 +double occ irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +single occ irrep_nelec = [0, 0, 0, 0, 1, 1, 1] + Roothaan | alpha | beta + Highest 2-occ = -0.948689174137772 | -1.15386877068746 | -0.743509602931723 + Lowest 0-occ = 0.150848955231652 | 0.139303532138318 | 0.162394374782886 + 1-occ = -0.181938723390786 | -0.567555423809783 | 0.203677945088495 + 1-occ = -0.181938723390786 | -0.567555423809783 | 0.203677945088494 + 1-occ = -0.181938723390786 | -0.567555423809781 | 0.203677945088493 + Roothaan mo_energy = +[-15.63729143 -0.94868917 0.15084896 0.68435191 0.68435191 + 1.34823959 2.47016471 2.47016471 0.68435191 2.47016471 + 0.68435191 2.47016471 0.68435191 2.47016471 -0.18193872 + 0.16662252 1.10649636 -0.18193872 0.16662252 1.10649636 + -0.18193872 0.16662252 1.10649636] + alpha mo_energy = +[-15.68003221 -1.15386877 0.13930353 0.65120532 0.65120532 + 1.29440463 2.38262742 2.38262742 0.65120532 2.38262742 + 0.65120532 2.38262742 0.65120532 2.38262742 -0.56755542 + 0.15646201 1.03105766 -0.56755542 0.15646201 1.03105766 + -0.56755542 0.15646201 1.03105766] + beta mo_energy = +[-15.59455071 -0.7435096 0.16239437 0.71749849 0.71749849 + 1.40207455 2.55770198 2.55770198 0.71749849 2.55770198 + 0.71749849 2.55770198 0.71749849 2.55770198 0.20367795 + 0.17678304 1.18193506 0.20367795 0.17678304 1.18193506 + 0.20367795 0.17678304 1.18193506] +E1 = -73.90511394918175 Ecoul = 19.515243220095478 +cycle= 9 E= -54.3898707290863 delta_E= -1.42e-14 |g|= 1.17e-08 |ddm|= 1.21e-08 + CPU time for cycle= 9 4.61 sec, wall time 0.70 sec +diis-norm(errvec)=1.65044e-08 +Linear dependence found in DIIS error vectors. +diis-c [-3.72119958e-16 3.51917183e-01 -4.06057816e-06 3.15642908e-05 + -4.36766105e-04 3.79376095e-03 -2.87247276e-02 3.21477533e-01 + 3.51945512e-01] +HOMO (B1u) = -0.181938717722063 LUMO (Ag) = 0.150848957800896 +double occ irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +single occ irrep_nelec = [0, 0, 0, 0, 1, 1, 1] + Roothaan | alpha | beta + Highest 2-occ = -0.948689167650748 | -1.15386876558735 | -0.743509596380573 + Lowest 0-occ = 0.150848957800896 | 0.139303533328167 | 0.162394375453706 + 1-occ = -0.181938717722063 | -0.567555419833467 | 0.20367795647791 + 1-occ = -0.181938717722063 | -0.567555419833467 | 0.203677956477909 + 1-occ = -0.181938717722063 | -0.567555419833467 | 0.203677956477908 + Roothaan mo_energy = +[-15.63729142 -0.94868917 0.15084896 0.68435191 0.68435191 + 1.3482396 2.47016472 2.47016472 0.68435191 2.47016472 + 0.68435191 2.47016472 0.68435191 2.47016472 -0.18193872 + 0.16662252 1.10649637 -0.18193872 0.16662252 1.10649637 + -0.18193872 0.16662252 1.10649637] + alpha mo_energy = +[-15.68003219 -1.15386877 0.13930353 0.65120532 0.65120532 + 1.29440463 2.38262742 2.38262742 0.65120532 2.38262742 + 0.65120532 2.38262742 0.65120532 2.38262742 -0.56755542 + 0.15646201 1.03105766 -0.56755542 0.15646201 1.03105766 + -0.56755542 0.15646201 1.03105766] + beta mo_energy = +[-15.59455069 -0.7435096 0.16239438 0.71749849 0.71749849 + 1.40207455 2.55770198 2.55770198 0.71749849 2.55770198 + 0.71749849 2.55770198 0.71749849 2.55770198 0.20367796 + 0.17678304 1.18193506 0.20367796 0.17678304 1.18193506 + 0.20367796 0.17678304 1.18193506] +E1 = -73.90511402188156 Ecoul = 19.515243292795287 +cycle= 10 E= -54.3898707290863 delta_E= 7.11e-15 |g|= 1.34e-08 |ddm|= 2.78e-08 + CPU time for cycle= 10 4.58 sec, wall time 0.80 sec +diis-norm(errvec)=1.89701e-08 +Linear dependence found in DIIS error vectors. +diis-c [-4.67990619e-17 3.27801147e-01 3.28387059e-01 7.32444358e-07 + -1.44933533e-05 1.41654986e-04 -1.03851236e-03 1.36400777e-02 + 3.31082334e-01] +HOMO (B1u) = -0.181938727829613 LUMO (Ag) = 0.150848955297108 +double occ irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +single occ irrep_nelec = [0, 0, 0, 0, 1, 1, 1] + Roothaan | alpha | beta + Highest 2-occ = -0.948689175496477 | -1.15386875792505 | -0.743509584970124 + Lowest 0-occ = 0.150848955297108 | 0.139303535828197 | 0.16239437658532 + 1-occ = -0.181938727829613 | -0.567555414173852 | 0.203677964594235 + 1-occ = -0.181938727829613 | -0.567555414173852 | 0.203677964594236 + 1-occ = -0.181938727829614 | -0.567555414173852 | 0.203677964594234 + Roothaan mo_energy = +[-15.63729143 -0.94868918 0.15084896 0.68435191 0.68435191 + 1.34823959 2.47016471 2.47016471 0.68435191 2.47016471 + 0.68435191 2.47016471 0.68435191 2.47016471 -0.18193873 + 0.16662253 1.10649636 -0.18193873 0.16662253 1.10649636 + -0.18193873 0.16662253 1.10649636] + alpha mo_energy = +[-15.68003218 -1.15386876 0.13930354 0.65120533 0.65120533 + 1.29440464 2.38262743 2.38262743 0.65120533 2.38262743 + 0.65120533 2.38262743 0.65120533 2.38262743 -0.56755541 + 0.15646201 1.03105767 -0.56755541 0.15646201 1.03105767 + -0.56755541 0.15646201 1.03105767] + beta mo_energy = +[-15.59455067 -0.74350958 0.16239438 0.71749849 0.71749849 + 1.40207456 2.55770199 2.55770199 0.71749849 2.55770199 + 0.71749849 2.55770199 0.71749849 2.55770199 0.20367796 + 0.17678304 1.18193507 0.20367796 0.17678304 1.18193507 + 0.20367796 0.17678304 1.18193507] +E1 = -73.9051139944612 Ecoul = 19.515243265374906 +cycle= 11 E= -54.3898707290863 delta_E= -2.84e-14 |g|= 2.14e-10 |ddm|= 1.63e-08 + CPU time for cycle= 11 4.37 sec, wall time 0.70 sec +diis-norm(errvec)=3.03089e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.95794536e-17 2.46853641e-01 2.47144695e-01 2.44360345e-01 + 1.59802825e-06 3.63382623e-05 -4.05837903e-04 1.21242092e-02 + 2.49885012e-01] +HOMO (B2u) = -0.181938728707192 LUMO (Ag) = 0.150848955214536 +double occ irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +single occ irrep_nelec = [0, 0, 0, 0, 1, 1, 1] + Roothaan | alpha | beta + Highest 2-occ = -0.948689176263472 | -1.15386876126766 | -0.743509589997824 + Lowest 0-occ = 0.150848955214536 | 0.139303534529919 | 0.162394375992379 + 1-occ = -0.181938728707192 | -0.567555416225399 | 0.203677960230663 + 1-occ = -0.181938728707192 | -0.567555416225399 | 0.203677960230663 + 1-occ = -0.181938728707193 | -0.567555416225399 | 0.203677960230662 + Roothaan mo_energy = +[-15.63729143 -0.94868918 0.15084896 0.68435191 0.68435191 + 1.34823959 2.47016471 2.47016471 0.68435191 2.47016471 + 0.68435191 2.47016471 0.68435191 2.47016471 -0.18193873 + 0.16662253 1.10649636 -0.18193873 0.16662253 1.10649636 + -0.18193873 0.16662253 1.10649636] + alpha mo_energy = +[-15.68003218 -1.15386876 0.13930353 0.65120532 0.65120532 + 1.29440463 2.38262743 2.38262743 0.65120532 2.38262743 + 0.65120532 2.38262743 0.65120532 2.38262743 -0.56755542 + 0.15646201 1.03105766 -0.56755542 0.15646201 1.03105766 + -0.56755542 0.15646201 1.03105766] + beta mo_energy = +[-15.59455068 -0.74350959 0.16239438 0.71749849 0.71749849 + 1.40207455 2.55770199 2.55770199 0.71749849 2.55770199 + 0.71749849 2.55770199 0.71749849 2.55770199 0.20367796 + 0.17678304 1.18193507 0.20367796 0.17678304 1.18193507 + 0.20367796 0.17678304 1.18193507] +E1 = -73.90511399541998 Ecoul = 19.51524326633371 +cycle= 12 E= -54.3898707290863 delta_E= 2.84e-14 |g|= 6.01e-10 |ddm|= 9e-10 + CPU time for cycle= 12 4.49 sec, wall time 0.80 sec +diis-norm(errvec)=8.50529e-10 +Linear dependence found in DIIS error vectors. +diis-c [-7.98748434e-16 1.98084979e-01 1.98236888e-01 1.95902794e-01 + 1.95594602e-01 4.37775352e-05 -4.44404564e-04 1.18560054e-02 + 2.00725358e-01] +HOMO (B2u) = -0.181938728392592 LUMO (Ag) = 0.150848955245955 +double occ irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +single occ irrep_nelec = [0, 0, 0, 0, 1, 1, 1] + Roothaan | alpha | beta + Highest 2-occ = -0.948689175920565 | -1.15386876120176 | -0.74350958997414 + Lowest 0-occ = 0.150848955245955 | 0.139303534507624 | 0.162394375991161 + 1-occ = -0.181938728392592 | -0.567555416142114 | 0.203677960317974 + 1-occ = -0.181938728392592 | -0.567555416142112 | 0.203677960317974 + 1-occ = -0.181938728392593 | -0.567555416142112 | 0.203677960317974 + Roothaan mo_energy = +[-15.63729143 -0.94868918 0.15084896 0.68435191 0.68435191 + 1.34823959 2.47016471 2.47016471 0.68435191 2.47016471 + 0.68435191 2.47016471 0.68435191 2.47016471 -0.18193873 + 0.16662253 1.10649636 -0.18193873 0.16662253 1.10649636 + -0.18193873 0.16662253 1.10649636] + alpha mo_energy = +[-15.68003218 -1.15386876 0.13930353 0.65120532 0.65120532 + 1.29440463 2.38262743 2.38262743 0.65120532 2.38262743 + 0.65120532 2.38262743 0.65120532 2.38262743 -0.56755542 + 0.15646201 1.03105766 -0.56755542 0.15646201 1.03105766 + -0.56755542 0.15646201 1.03105766] + beta mo_energy = +[-15.59455068 -0.74350959 0.16239438 0.71749849 0.71749849 + 1.40207455 2.55770199 2.55770199 0.71749849 2.55770199 + 0.71749849 2.55770199 0.71749849 2.55770199 0.20367796 + 0.17678304 1.18193507 0.20367796 0.17678304 1.18193507 + 0.20367796 0.17678304 1.18193507] +E1 = -73.9051139947756 Ecoul = 19.515243265689314 +cycle= 13 E= -54.3898707290863 delta_E= -2.13e-14 |g|= 2.73e-10 |ddm|= 8.51e-10 + CPU time for cycle= 13 4.69 sec, wall time 0.79 sec +diis-norm(errvec)=3.85967e-10 +Linear dependence found in DIIS error vectors. +diis-c [-1.18194921e-16 1.66454150e-01 1.67555727e-01 1.66888115e-01 + 1.66844132e-01 1.66859215e-01 -1.13645573e-05 -5.90084206e-04 + 1.66000110e-01] +HOMO (B2u) = -0.181938729088013 LUMO (Ag) = 0.15084895520284 +double occ irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +single occ irrep_nelec = [0, 0, 0, 0, 1, 1, 1] + Roothaan | alpha | beta + Highest 2-occ = -0.948689176481531 | -1.15386876123589 | -0.743509589996305 + Lowest 0-occ = 0.15084895520284 | 0.139303534504679 | 0.162394375998563 + 1-occ = -0.181938729088013 | -0.567555416213962 | 0.203677960336977 + 1-occ = -0.181938729088013 | -0.56755541621396 | 0.203677960336978 + 1-occ = -0.181938729088013 | -0.567555416213961 | 0.203677960336977 + Roothaan mo_energy = +[-15.63729143 -0.94868918 0.15084896 0.68435191 0.68435191 + 1.34823959 2.47016471 2.47016471 0.68435191 2.47016471 + 0.68435191 2.47016471 0.68435191 2.47016471 -0.18193873 + 0.16662253 1.10649636 -0.18193873 0.16662253 1.10649636 + -0.18193873 0.16662253 1.10649636] + alpha mo_energy = +[-15.68003218 -1.15386876 0.13930353 0.65120532 0.65120532 + 1.29440463 2.38262743 2.38262743 0.65120532 2.38262743 + 0.65120532 2.38262743 0.65120532 2.38262743 -0.56755542 + 0.15646201 1.03105766 -0.56755542 0.15646201 1.03105766 + -0.56755542 0.15646201 1.03105766] + beta mo_energy = +[-15.59455068 -0.74350959 0.16239438 0.71749849 0.71749849 + 1.40207455 2.55770199 2.55770199 0.71749849 2.55770199 + 0.71749849 2.55770199 0.71749849 2.55770199 0.20367796 + 0.17678304 1.18193507 0.20367796 0.17678304 1.18193507 + 0.20367796 0.17678304 1.18193507] +E1 = -73.90511399657382 Ecoul = 19.515243267487545 +cycle= 14 E= -54.3898707290863 delta_E= 2.13e-14 |g|= 8.34e-10 |ddm|= 4.83e-10 + CPU time for cycle= 14 5.22 sec, wall time 0.92 sec +diis-norm(errvec)=1.17976e-09 +Linear dependence found in DIIS error vectors. +diis-c [ 2.41887225e-16 1.42647759e-01 1.43593113e-01 1.43072925e-01 + 1.43064613e-01 1.43065161e-01 1.43075138e-01 -7.15973210e-04 + 1.42197264e-01] +HOMO (B2u) = -0.181938728921861 LUMO (Ag) = 0.150848955210166 +double occ irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +single occ irrep_nelec = [0, 0, 0, 0, 1, 1, 1] + Roothaan | alpha | beta + Highest 2-occ = -0.948689176357134 | -1.15386876107325 | -0.743509589784464 + Lowest 0-occ = 0.150848955210166 | 0.139303534531592 | 0.16239437601175 + 1-occ = -0.181938728921861 | -0.56755541608139 | 0.203677960531749 + 1-occ = -0.181938728921861 | -0.567555416081389 | 0.203677960531749 + 1-occ = -0.181938728921861 | -0.567555416081389 | 0.203677960531749 + Roothaan mo_energy = +[-15.63729143 -0.94868918 0.15084896 0.68435191 0.68435191 + 1.34823959 2.47016471 2.47016471 0.68435191 2.47016471 + 0.68435191 2.47016471 0.68435191 2.47016471 -0.18193873 + 0.16662253 1.10649636 -0.18193873 0.16662253 1.10649636 + -0.18193873 0.16662253 1.10649636] + alpha mo_energy = +[-15.68003218 -1.15386876 0.13930353 0.65120532 0.65120532 + 1.29440464 2.38262743 2.38262743 0.65120532 2.38262743 + 0.65120532 2.38262743 0.65120532 2.38262743 -0.56755542 + 0.15646201 1.03105766 -0.56755542 0.15646201 1.03105766 + -0.56755542 0.15646201 1.03105766] + beta mo_energy = +[-15.59455068 -0.74350959 0.16239438 0.71749849 0.71749849 + 1.40207455 2.55770199 2.55770199 0.71749849 2.55770199 + 0.71749849 2.55770199 0.71749849 2.55770199 0.20367796 + 0.17678304 1.18193507 0.20367796 0.17678304 1.18193507 + 0.20367796 0.17678304 1.18193507] +E1 = -73.90511399621145 Ecoul = 19.51524326712514 +cycle= 15 E= -54.3898707290863 delta_E= -4.26e-14 |g|= 6.95e-10 |ddm|= 1.25e-10 + CPU time for cycle= 15 4.78 sec, wall time 0.78 sec +diis-norm(errvec)=9.83114e-10 +Linear dependence found in DIIS error vectors. +diis-c [-3.91945375e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +HOMO (B2u) = -0.181938729730623 LUMO (Ag) = 0.150848955045024 +double occ irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +single occ irrep_nelec = [0, 0, 0, 0, 1, 1, 1] + Roothaan | alpha | beta + Highest 2-occ = -0.94868917712189 | -1.15386876112493 | -0.743509589811743 + Lowest 0-occ = 0.150848955045024 | 0.139303534527887 | 0.162394376008228 + 1-occ = -0.181938729730623 | -0.56755541610461 | 0.203677960726697 + 1-occ = -0.181938729730623 | -0.567555416104609 | 0.203677960726697 + 1-occ = -0.181938729730623 | -0.567555416104609 | 0.203677960726697 + Roothaan mo_energy = +[-15.63729144 -0.94868918 0.15084896 0.68435191 0.68435191 + 1.34823959 2.47016471 2.47016471 0.68435191 2.47016471 + 0.68435191 2.47016471 0.68435191 2.47016471 -0.18193873 + 0.16662253 1.10649636 -0.18193873 0.16662253 1.10649636 + -0.18193873 0.16662253 1.10649636] + alpha mo_energy = +[-15.68003218 -1.15386876 0.13930353 0.65120532 0.65120532 + 1.29440464 2.38262743 2.38262743 0.65120532 2.38262743 + 0.65120532 2.38262743 0.65120532 2.38262743 -0.56755542 + 0.15646201 1.03105766 -0.56755542 0.15646201 1.03105766 + -0.56755542 0.15646201 1.03105766] + beta mo_energy = +[-15.59455068 -0.74350959 0.16239438 0.71749849 0.71749849 + 1.40207455 2.55770199 2.55770199 0.71749849 2.55770199 + 0.71749849 2.55770199 0.71749849 2.55770199 0.20367796 + 0.17678304 1.18193507 0.20367796 0.17678304 1.18193507 + 0.20367796 0.17678304 1.18193507] +E1 = -73.9051140012913 Ecoul = 19.51524327220499 +cycle= 16 E= -54.3898707290863 delta_E= 7.11e-15 |g|= 2.08e-09 |ddm|= 1.44e-09 + CPU time for cycle= 16 4.79 sec, wall time 0.80 sec +diis-norm(errvec)=2.93567e-09 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +HOMO (B2u) = -0.18193872803606 LUMO (Ag) = 0.15084895528298 +double occ irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +single occ irrep_nelec = [0, 0, 0, 0, 1, 1, 1] + Roothaan | alpha | beta + Highest 2-occ = -0.948689175633639 | -1.15386876062206 | -0.743509589185089 + Lowest 0-occ = 0.15084895528298 | 0.139303534660766 | 0.162394376067743 + 1-occ = -0.18193872803606 | -0.567555415663375 | 0.203677961027139 + 1-occ = -0.18193872803606 | -0.567555415663375 | 0.203677961027138 + 1-occ = -0.181938728036061 | -0.567555415663374 | 0.203677961027139 + Roothaan mo_energy = +[-15.63729143 -0.94868918 0.15084896 0.68435191 0.68435191 + 1.34823959 2.47016471 2.47016471 0.68435191 2.47016471 + 0.68435191 2.47016471 0.68435191 2.47016471 -0.18193873 + 0.16662253 1.10649636 -0.18193873 0.16662253 1.10649636 + -0.18193873 0.16662253 1.10649636] + alpha mo_energy = +[-15.68003218 -1.15386876 0.13930353 0.65120532 0.65120532 + 1.29440464 2.38262743 2.38262743 0.65120532 2.38262743 + 0.65120532 2.38262743 0.65120532 2.38262743 -0.56755542 + 0.15646201 1.03105766 -0.56755542 0.15646201 1.03105766 + -0.56755542 0.15646201 1.03105766] + beta mo_energy = +[-15.59455068 -0.74350959 0.16239438 0.71749849 0.71749849 + 1.40207456 2.55770199 2.55770199 0.71749849 2.55770199 + 0.71749849 2.55770199 0.71749849 2.55770199 0.20367796 + 0.17678304 1.18193507 0.20367796 0.17678304 1.18193507 + 0.20367796 0.17678304 1.18193507] +E1 = -73.90511399318342 Ecoul = 19.515243264097137 +cycle= 17 E= -54.3898707290863 delta_E= 2.13e-14 |g|= 3.83e-10 |ddm|= 1.86e-09 + CPU time for cycle= 17 4.77 sec, wall time 0.80 sec +diis-norm(errvec)=5.41525e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +HOMO (B2u) = -0.181938727301755 LUMO (Ag) = 0.150848955387308 +double occ irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +single occ irrep_nelec = [0, 0, 0, 0, 1, 1, 1] + Roothaan | alpha | beta + Highest 2-occ = -0.948689174985007 | -1.15386876137403 | -0.743509590215792 + Lowest 0-occ = 0.150848955387308 | 0.139303534480376 | 0.162394375970742 + 1-occ = -0.181938727301755 | -0.56755541634117 | 0.203677959808207 + 1-occ = -0.181938727301755 | -0.56755541634117 | 0.203677959808207 + 1-occ = -0.181938727301755 | -0.56755541634117 | 0.203677959808207 + Roothaan mo_energy = +[-15.63729143 -0.94868917 0.15084896 0.68435191 0.68435191 + 1.3482396 2.47016471 2.47016471 0.68435191 2.47016471 + 0.68435191 2.47016471 0.68435191 2.47016471 -0.18193873 + 0.16662253 1.10649636 -0.18193873 0.16662253 1.10649636 + -0.18193873 0.16662253 1.10649636] + alpha mo_energy = +[-15.68003218 -1.15386876 0.13930353 0.65120532 0.65120532 + 1.29440463 2.38262743 2.38262743 0.65120532 2.38262743 + 0.65120532 2.38262743 0.65120532 2.38262743 -0.56755542 + 0.15646201 1.03105766 -0.56755542 0.15646201 1.03105766 + -0.56755542 0.15646201 1.03105766] + beta mo_energy = +[-15.59455068 -0.74350959 0.16239438 0.71749849 0.71749849 + 1.40207455 2.55770199 2.55770199 0.71749849 2.55770199 + 0.71749849 2.55770199 0.71749849 2.55770199 0.20367796 + 0.17678304 1.18193507 0.20367796 0.17678304 1.18193507 + 0.20367796 0.17678304 1.18193507] +E1 = -73.90511398965484 Ecoul = 19.51524326056854 +cycle= 18 E= -54.3898707290863 delta_E= -1.42e-14 |g|= 1.39e-09 |ddm|= 8.11e-10 + CPU time for cycle= 18 4.82 sec, wall time 0.80 sec +diis-norm(errvec)=1.96071e-09 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +HOMO (B2u) = -0.181938727927684 LUMO (Ag) = 0.15084895525712 +double occ irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +single occ irrep_nelec = [0, 0, 0, 0, 1, 1, 1] + Roothaan | alpha | beta + Highest 2-occ = -0.948689175576792 | -1.15386876171852 | -0.743509590645212 + Lowest 0-occ = 0.15084895525712 | 0.139303534401528 | 0.162394375928979 + 1-occ = -0.181938727927685 | -0.567555416637146 | 0.203677959536699 + 1-occ = -0.181938727927684 | -0.567555416637145 | 0.2036779595367 + 1-occ = -0.181938727927685 | -0.567555416637144 | 0.2036779595367 + Roothaan mo_energy = +[-15.63729143 -0.94868918 0.15084896 0.68435191 0.68435191 + 1.34823959 2.47016471 2.47016471 0.68435191 2.47016471 + 0.68435191 2.47016471 0.68435191 2.47016471 -0.18193873 + 0.16662253 1.10649636 -0.18193873 0.16662253 1.10649636 + -0.18193873 0.16662253 1.10649636] + alpha mo_energy = +[-15.68003218 -1.15386876 0.13930353 0.65120532 0.65120532 + 1.29440463 2.38262743 2.38262743 0.65120532 2.38262743 + 0.65120532 2.38262743 0.65120532 2.38262743 -0.56755542 + 0.15646201 1.03105766 -0.56755542 0.15646201 1.03105766 + -0.56755542 0.15646201 1.03105766] + beta mo_energy = +[-15.59455068 -0.74350959 0.16239438 0.71749849 0.71749849 + 1.40207455 2.55770199 2.55770199 0.71749849 2.55770199 + 0.71749849 2.55770199 0.71749849 2.55770199 0.20367796 + 0.17678304 1.18193507 0.20367796 0.17678304 1.18193507 + 0.20367796 0.17678304 1.18193507] +E1 = -73.90511399365607 Ecoul = 19.515243264569786 +cycle= 19 E= -54.3898707290863 delta_E= 1.42e-14 |g|= 1.43e-10 |ddm|= 1.15e-09 + CPU time for cycle= 19 4.95 sec, wall time 0.81 sec +diis-norm(errvec)=2.02467e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +HOMO (B2u) = -0.181938727941985 LUMO (Ag) = 0.150848955254679 +double occ irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +single occ irrep_nelec = [0, 0, 0, 0, 1, 1, 1] + Roothaan | alpha | beta + Highest 2-occ = -0.948689175589653 | -1.15386876133973 | -0.743509590131518 + Lowest 0-occ = 0.150848955254679 | 0.139303534503442 | 0.162394375979806 + 1-occ = -0.181938727941986 | -0.567555416289707 | 0.203677960075724 + 1-occ = -0.181938727941985 | -0.567555416289707 | 0.203677960075723 + 1-occ = -0.181938727941986 | -0.567555416289707 | 0.203677960075723 + Roothaan mo_energy = +[-15.63729143 -0.94868918 0.15084896 0.68435191 0.68435191 + 1.34823959 2.47016471 2.47016471 0.68435191 2.47016471 + 0.68435191 2.47016471 0.68435191 2.47016471 -0.18193873 + 0.16662253 1.10649636 -0.18193873 0.16662253 1.10649636 + -0.18193873 0.16662253 1.10649636] + alpha mo_energy = +[-15.68003218 -1.15386876 0.13930353 0.65120532 0.65120532 + 1.29440463 2.38262743 2.38262743 0.65120532 2.38262743 + 0.65120532 2.38262743 0.65120532 2.38262743 -0.56755542 + 0.15646201 1.03105766 -0.56755542 0.15646201 1.03105766 + -0.56755542 0.15646201 1.03105766] + beta mo_energy = +[-15.59455068 -0.74350959 0.16239438 0.71749849 0.71749849 + 1.40207455 2.55770199 2.55770199 0.71749849 2.55770199 + 0.71749849 2.55770199 0.71749849 2.55770199 0.20367796 + 0.17678304 1.18193507 0.20367796 0.17678304 1.18193507 + 0.20367796 0.17678304 1.18193507] +E1 = -73.90511399373543 Ecoul = 19.51524326464909 +cycle= 20 E= -54.3898707290863 delta_E= -5.68e-14 |g|= 1.23e-10 |ddm|= 2.07e-11 + CPU time for cycle= 20 5.00 sec, wall time 0.80 sec +diis-norm(errvec)=1.74333e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +HOMO (B2u) = -0.18193872796466 LUMO (Ag) = 0.150848955253889 +double occ irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +single occ irrep_nelec = [0, 0, 0, 0, 1, 1, 1] + Roothaan | alpha | beta + Highest 2-occ = -0.948689175607007 | -1.15386876133225 | -0.743509590121326 + Lowest 0-occ = 0.150848955253889 | 0.139303534505262 | 0.16239437598089 + 1-occ = -0.18193872796466 | -0.567555416282978 | 0.203677960088965 + 1-occ = -0.18193872796466 | -0.567555416282977 | 0.203677960088966 + 1-occ = -0.18193872796466 | -0.567555416282977 | 0.203677960088965 + Roothaan mo_energy = +[-15.63729143 -0.94868918 0.15084896 0.68435191 0.68435191 + 1.34823959 2.47016471 2.47016471 0.68435191 2.47016471 + 0.68435191 2.47016471 0.68435191 2.47016471 -0.18193873 + 0.16662253 1.10649636 -0.18193873 0.16662253 1.10649636 + -0.18193873 0.16662253 1.10649636] + alpha mo_energy = +[-15.68003218 -1.15386876 0.13930353 0.65120532 0.65120532 + 1.29440463 2.38262743 2.38262743 0.65120532 2.38262743 + 0.65120532 2.38262743 0.65120532 2.38262743 -0.56755542 + 0.15646201 1.03105766 -0.56755542 0.15646201 1.03105766 + -0.56755542 0.15646201 1.03105766] + beta mo_energy = +[-15.59455068 -0.74350959 0.16239438 0.71749849 0.71749849 + 1.40207455 2.55770199 2.55770199 0.71749849 2.55770199 + 0.71749849 2.55770199 0.71749849 2.55770199 0.20367796 + 0.17678304 1.18193507 0.20367796 0.17678304 1.18193507 + 0.20367796 0.17678304 1.18193507] +E1 = -73.90511399379437 Ecoul = 19.515243264708104 +cycle= 21 E= -54.3898707290863 delta_E= 7.11e-14 |g|= 1.09e-10 |ddm|= 1.8e-11 + CPU time for cycle= 21 4.71 sec, wall time 0.80 sec +diis-norm(errvec)=1.54583e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +HOMO (B2u) = -0.181938727978711 LUMO (Ag) = 0.150848955252896 +double occ irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +single occ irrep_nelec = [0, 0, 0, 0, 1, 1, 1] + Roothaan | alpha | beta + Highest 2-occ = -0.948689175620062 | -1.15386876132708 | -0.743509590113997 + Lowest 0-occ = 0.150848955252896 | 0.139303534506001 | 0.162394375981348 + 1-occ = -0.181938727978711 | -0.567555416278758 | 0.203677960097074 + 1-occ = -0.181938727978711 | -0.567555416278757 | 0.203677960097074 + 1-occ = -0.181938727978711 | -0.567555416278757 | 0.203677960097074 + Roothaan mo_energy = +[-15.63729143 -0.94868918 0.15084896 0.68435191 0.68435191 + 1.34823959 2.47016471 2.47016471 0.68435191 2.47016471 + 0.68435191 2.47016471 0.68435191 2.47016471 -0.18193873 + 0.16662253 1.10649636 -0.18193873 0.16662253 1.10649636 + -0.18193873 0.16662253 1.10649636] + alpha mo_energy = +[-15.68003218 -1.15386876 0.13930353 0.65120532 0.65120532 + 1.29440463 2.38262743 2.38262743 0.65120532 2.38262743 + 0.65120532 2.38262743 0.65120532 2.38262743 -0.56755542 + 0.15646201 1.03105766 -0.56755542 0.15646201 1.03105766 + -0.56755542 0.15646201 1.03105766] + beta mo_energy = +[-15.59455068 -0.74350959 0.16239438 0.71749849 0.71749849 + 1.40207455 2.55770199 2.55770199 0.71749849 2.55770199 + 0.71749849 2.55770199 0.71749849 2.55770199 0.20367796 + 0.17678304 1.18193507 0.20367796 0.17678304 1.18193507 + 0.20367796 0.17678304 1.18193507] +E1 = -73.90511399383544 Ecoul = 19.51524326474916 +cycle= 22 E= -54.3898707290863 delta_E= -1.42e-14 |g|= 9.38e-11 |ddm|= 1.85e-11 + CPU time for cycle= 22 4.61 sec, wall time 0.80 sec +diis-norm(errvec)=1.32683e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +HOMO (B2u) = -0.181938728018868 LUMO (Ag) = 0.15084895524944 +double occ irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +single occ irrep_nelec = [0, 0, 0, 0, 1, 1, 1] + Roothaan | alpha | beta + Highest 2-occ = -0.948689175656068 | -1.15386876132454 | -0.743509590109267 + Lowest 0-occ = 0.15084895524944 | 0.139303534506539 | 0.162394375981495 + 1-occ = -0.181938728018868 | -0.567555416275148 | 0.20367796010722 + 1-occ = -0.181938728018868 | -0.567555416275148 | 0.203677960107219 + 1-occ = -0.181938728018868 | -0.567555416275148 | 0.203677960107219 + Roothaan mo_energy = +[-15.63729143 -0.94868918 0.15084896 0.68435191 0.68435191 + 1.34823959 2.47016471 2.47016471 0.68435191 2.47016471 + 0.68435191 2.47016471 0.68435191 2.47016471 -0.18193873 + 0.16662253 1.10649636 -0.18193873 0.16662253 1.10649636 + -0.18193873 0.16662253 1.10649636] + alpha mo_energy = +[-15.68003218 -1.15386876 0.13930353 0.65120532 0.65120532 + 1.29440463 2.38262743 2.38262743 0.65120532 2.38262743 + 0.65120532 2.38262743 0.65120532 2.38262743 -0.56755542 + 0.15646201 1.03105766 -0.56755542 0.15646201 1.03105766 + -0.56755542 0.15646201 1.03105766] + beta mo_energy = +[-15.59455068 -0.74350959 0.16239438 0.71749849 0.71749849 + 1.40207455 2.55770199 2.55770199 0.71749849 2.55770199 + 0.71749849 2.55770199 0.71749849 2.55770199 0.20367796 + 0.17678304 1.18193507 0.20367796 0.17678304 1.18193507 + 0.20367796 0.17678304 1.18193507] +E1 = -73.90511399398028 Ecoul = 19.51524326489396 +cycle= 23 E= -54.3898707290863 delta_E= -3.55e-14 |g|= 5.07e-11 |ddm|= 3.97e-11 + CPU time for cycle= 23 4.71 sec, wall time 0.79 sec +diis-norm(errvec)=7.16574e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +HOMO (B2u) = -0.181938728051551 LUMO (Ag) = 0.150848955246658 +double occ irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +single occ irrep_nelec = [0, 0, 0, 0, 1, 1, 1] + Roothaan | alpha | beta + Highest 2-occ = -0.948689175685341 | -1.15386876131248 | -0.743509590092562 + Lowest 0-occ = 0.150848955246658 | 0.139303534508883 | 0.162394375982729 + 1-occ = -0.181938728051551 | -0.567555416262797 | 0.203677960129278 + 1-occ = -0.181938728051551 | -0.567555416262797 | 0.203677960129277 + 1-occ = -0.181938728051551 | -0.567555416262798 | 0.203677960129277 + Roothaan mo_energy = +[-15.63729143 -0.94868918 0.15084896 0.68435191 0.68435191 + 1.34823959 2.47016471 2.47016471 0.68435191 2.47016471 + 0.68435191 2.47016471 0.68435191 2.47016471 -0.18193873 + 0.16662253 1.10649636 -0.18193873 0.16662253 1.10649636 + -0.18193873 0.16662253 1.10649636] + alpha mo_energy = +[-15.68003218 -1.15386876 0.13930353 0.65120532 0.65120532 + 1.29440463 2.38262743 2.38262743 0.65120532 2.38262743 + 0.65120532 2.38262743 0.65120532 2.38262743 -0.56755542 + 0.15646201 1.03105766 -0.56755542 0.15646201 1.03105766 + -0.56755542 0.15646201 1.03105766] + beta mo_energy = +[-15.59455068 -0.74350959 0.16239438 0.71749849 0.71749849 + 1.40207455 2.55770199 2.55770199 0.71749849 2.55770199 + 0.71749849 2.55770199 0.71749849 2.55770199 0.20367796 + 0.17678304 1.18193507 0.20367796 0.17678304 1.18193507 + 0.20367796 0.17678304 1.18193507] +E1 = -73.90511399409647 Ecoul = 19.51524326501019 +cycle= 24 E= -54.3898707290863 delta_E= 4.26e-14 |g|= 2.12e-11 |ddm|= 3.26e-11 + CPU time for cycle= 24 4.58 sec, wall time 0.71 sec +diis-norm(errvec)=2.99752e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +HOMO (B2u) = -0.181938728167236 LUMO (Ag) = 0.15084895523203 +double occ irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +single occ irrep_nelec = [0, 0, 0, 0, 1, 1, 1] + Roothaan | alpha | beta + Highest 2-occ = -0.94868917578377 | -1.15386876130358 | -0.743509590078433 + Lowest 0-occ = 0.15084895523203 | 0.139303534510376 | 0.16239437598407 + 1-occ = -0.181938728167236 | -0.5675554162529 | 0.203677960169108 + 1-occ = -0.181938728167236 | -0.567555416252898 | 0.203677960169108 + 1-occ = -0.181938728167236 | -0.567555416252898 | 0.203677960169109 + Roothaan mo_energy = +[-15.63729143 -0.94868918 0.15084896 0.68435191 0.68435191 + 1.34823959 2.47016471 2.47016471 0.68435191 2.47016471 + 0.68435191 2.47016471 0.68435191 2.47016471 -0.18193873 + 0.16662253 1.10649636 -0.18193873 0.16662253 1.10649636 + -0.18193873 0.16662253 1.10649636] + alpha mo_energy = +[-15.68003218 -1.15386876 0.13930353 0.65120532 0.65120532 + 1.29440463 2.38262743 2.38262743 0.65120532 2.38262743 + 0.65120532 2.38262743 0.65120532 2.38262743 -0.56755542 + 0.15646201 1.03105766 -0.56755542 0.15646201 1.03105766 + -0.56755542 0.15646201 1.03105766] + beta mo_energy = +[-15.59455068 -0.74350959 0.16239438 0.71749849 0.71749849 + 1.40207455 2.55770199 2.55770199 0.71749849 2.55770199 + 0.71749849 2.55770199 0.71749849 2.55770199 0.20367796 + 0.17678304 1.18193507 0.20367796 0.17678304 1.18193507 + 0.20367796 0.17678304 1.18193507] +E1 = -73.90511399463291 Ecoul = 19.51524326554661 +cycle= 25 E= -54.3898707290863 delta_E= -2.84e-14 |g|= 1.46e-10 |ddm|= 1.16e-10 + CPU time for cycle= 25 4.79 sec, wall time 0.80 sec +diis-norm(errvec)=2.06709e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +HOMO (B2u) = -0.18193872814226 LUMO (Ag) = 0.150848955235873 +double occ irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +single occ irrep_nelec = [0, 0, 0, 0, 1, 1, 1] + Roothaan | alpha | beta + Highest 2-occ = -0.948689175763343 | -1.15386876125256 | -0.743509590010426 + Lowest 0-occ = 0.150848955235873 | 0.139303534522413 | 0.162394375990199 + 1-occ = -0.18193872814226 | -0.567555416208813 | 0.203677960231815 + 1-occ = -0.18193872814226 | -0.567555416208812 | 0.203677960231816 + 1-occ = -0.18193872814226 | -0.567555416208812 | 0.203677960231815 + Roothaan mo_energy = +[-15.63729143 -0.94868918 0.15084896 0.68435191 0.68435191 + 1.34823959 2.47016471 2.47016471 0.68435191 2.47016471 + 0.68435191 2.47016471 0.68435191 2.47016471 -0.18193873 + 0.16662253 1.10649636 -0.18193873 0.16662253 1.10649636 + -0.18193873 0.16662253 1.10649636] + alpha mo_energy = +[-15.68003218 -1.15386876 0.13930353 0.65120532 0.65120532 + 1.29440463 2.38262743 2.38262743 0.65120532 2.38262743 + 0.65120532 2.38262743 0.65120532 2.38262743 -0.56755542 + 0.15646201 1.03105766 -0.56755542 0.15646201 1.03105766 + -0.56755542 0.15646201 1.03105766] + beta mo_energy = +[-15.59455068 -0.74350959 0.16239438 0.71749849 0.71749849 + 1.40207455 2.55770199 2.55770199 0.71749849 2.55770199 + 0.71749849 2.55770199 0.71749849 2.55770199 0.20367796 + 0.17678304 1.18193507 0.20367796 0.17678304 1.18193507 + 0.20367796 0.17678304 1.18193507] +E1 = -73.9051139945003 Ecoul = 19.515243265414004 +cycle= 26 E= -54.3898707290863 delta_E= 7.11e-15 |g|= 1.09e-10 |ddm|= 3.47e-11 + CPU time for cycle= 26 4.79 sec, wall time 0.80 sec +diis-norm(errvec)=1.54206e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +HOMO (B2u) = -0.181938728062079 LUMO (Ag) = 0.150848955246938 +double occ irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +single occ irrep_nelec = [0, 0, 0, 0, 1, 1, 1] + Roothaan | alpha | beta + Highest 2-occ = -0.948689175696476 | -1.15386876126498 | -0.743509590028888 + Lowest 0-occ = 0.150848955246938 | 0.139303534519435 | 0.162394375988122 + 1-occ = -0.181938728062079 | -0.567555416219499 | 0.20367796019425 + 1-occ = -0.181938728062079 | -0.567555416219498 | 0.203677960194251 + 1-occ = -0.181938728062079 | -0.567555416219499 | 0.20367796019425 + Roothaan mo_energy = +[-15.63729143 -0.94868918 0.15084896 0.68435191 0.68435191 + 1.34823959 2.47016471 2.47016471 0.68435191 2.47016471 + 0.68435191 2.47016471 0.68435191 2.47016471 -0.18193873 + 0.16662253 1.10649636 -0.18193873 0.16662253 1.10649636 + -0.18193873 0.16662253 1.10649636] + alpha mo_energy = +[-15.68003218 -1.15386876 0.13930353 0.65120532 0.65120532 + 1.29440463 2.38262743 2.38262743 0.65120532 2.38262743 + 0.65120532 2.38262743 0.65120532 2.38262743 -0.56755542 + 0.15646201 1.03105766 -0.56755542 0.15646201 1.03105766 + -0.56755542 0.15646201 1.03105766] + beta mo_energy = +[-15.59455068 -0.74350959 0.16239438 0.71749849 0.71749849 + 1.40207455 2.55770199 2.55770199 0.71749849 2.55770199 + 0.71749849 2.55770199 0.71749849 2.55770199 0.20367796 + 0.17678304 1.18193507 0.20367796 0.17678304 1.18193507 + 0.20367796 0.17678304 1.18193507] +E1 = -73.905113994105 Ecoul = 19.515243265018704 +cycle= 27 E= -54.3898707290863 delta_E= 7.11e-15 |g|= 8.65e-12 |ddm|= 9.42e-11 + CPU time for cycle= 27 4.84 sec, wall time 0.80 sec +diis-norm(errvec)=1.22285e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +HOMO (B2u) = -0.181938728055307 LUMO (Ag) = 0.15084895524757 +double occ irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +single occ irrep_nelec = [0, 0, 0, 0, 1, 1, 1] + Roothaan | alpha | beta + Highest 2-occ = -0.948689175691008 | -1.15386876130315 | -0.743509590080608 + Lowest 0-occ = 0.15084895524757 | 0.139303534510143 | 0.162394375983207 + 1-occ = -0.181938728055308 | -0.567555416251637 | 0.203677960140971 + 1-occ = -0.181938728055307 | -0.567555416251636 | 0.203677960140971 + 1-occ = -0.181938728055307 | -0.567555416251636 | 0.203677960140972 + Roothaan mo_energy = +[-15.63729143 -0.94868918 0.15084896 0.68435191 0.68435191 + 1.34823959 2.47016471 2.47016471 0.68435191 2.47016471 + 0.68435191 2.47016471 0.68435191 2.47016471 -0.18193873 + 0.16662253 1.10649636 -0.18193873 0.16662253 1.10649636 + -0.18193873 0.16662253 1.10649636] + alpha mo_energy = +[-15.68003218 -1.15386876 0.13930353 0.65120532 0.65120532 + 1.29440463 2.38262743 2.38262743 0.65120532 2.38262743 + 0.65120532 2.38262743 0.65120532 2.38262743 -0.56755542 + 0.15646201 1.03105766 -0.56755542 0.15646201 1.03105766 + -0.56755542 0.15646201 1.03105766] + beta mo_energy = +[-15.59455068 -0.74350959 0.16239438 0.71749849 0.71749849 + 1.40207455 2.55770199 2.55770199 0.71749849 2.55770199 + 0.71749849 2.55770199 0.71749849 2.55770199 0.20367796 + 0.17678304 1.18193507 0.20367796 0.17678304 1.18193507 + 0.20367796 0.17678304 1.18193507] +E1 = -73.90511399407922 Ecoul = 19.515243264992932 +cycle= 28 E= -54.3898707290863 delta_E= 7.11e-15 |g|= 1.08e-11 |ddm|= 5.24e-12 + CPU time for cycle= 28 4.38 sec, wall time 0.79 sec +diis-norm(errvec)=1.53241e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +HOMO (B3u) = -0.181938728050258 LUMO (Ag) = 0.15084895524797 +double occ irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +single occ irrep_nelec = [0, 0, 0, 0, 1, 1, 1] + Roothaan | alpha | beta + Highest 2-occ = -0.948689175687001 | -1.15386876130558 | -0.743509590083889 + Lowest 0-occ = 0.15084895524797 | 0.139303534509666 | 0.162394375982891 + 1-occ = -0.181938728050258 | -0.567555416253655 | 0.203677960136836 + 1-occ = -0.181938728050258 | -0.567555416253655 | 0.203677960136835 + 1-occ = -0.181938728050258 | -0.567555416253654 | 0.203677960136836 + Roothaan mo_energy = +[-15.63729143 -0.94868918 0.15084896 0.68435191 0.68435191 + 1.34823959 2.47016471 2.47016471 0.68435191 2.47016471 + 0.68435191 2.47016471 0.68435191 2.47016471 -0.18193873 + 0.16662253 1.10649636 -0.18193873 0.16662253 1.10649636 + -0.18193873 0.16662253 1.10649636] + alpha mo_energy = +[-15.68003218 -1.15386876 0.13930353 0.65120532 0.65120532 + 1.29440463 2.38262743 2.38262743 0.65120532 2.38262743 + 0.65120532 2.38262743 0.65120532 2.38262743 -0.56755542 + 0.15646201 1.03105766 -0.56755542 0.15646201 1.03105766 + -0.56755542 0.15646201 1.03105766] + beta mo_energy = +[-15.59455068 -0.74350959 0.16239438 0.71749849 0.71749849 + 1.40207455 2.55770199 2.55770199 0.71749849 2.55770199 + 0.71749849 2.55770199 0.71749849 2.55770199 0.20367796 + 0.17678304 1.18193507 0.20367796 0.17678304 1.18193507 + 0.20367796 0.17678304 1.18193507] +E1 = -73.90511399406174 Ecoul = 19.515243264975457 +cycle= 29 E= -54.3898707290863 delta_E= 0 |g|= 1.39e-11 |ddm|= 3.94e-12 + CPU time for cycle= 29 4.70 sec, wall time 0.71 sec +diis-norm(errvec)=1.96547e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +HOMO (B3u) = -0.181938728046353 LUMO (Ag) = 0.150848955248262 +double occ irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +single occ irrep_nelec = [0, 0, 0, 0, 1, 1, 1] + Roothaan | alpha | beta + Highest 2-occ = -0.948689175684016 | -1.15386876130725 | -0.743509590086082 + Lowest 0-occ = 0.150848955248262 | 0.139303534509374 | 0.16239437598267 + 1-occ = -0.181938728046353 | -0.567555416254991 | 0.203677960133943 + 1-occ = -0.181938728046353 | -0.567555416254991 | 0.203677960133943 + 1-occ = -0.181938728046353 | -0.567555416254991 | 0.203677960133944 + Roothaan mo_energy = +[-15.63729143 -0.94868918 0.15084896 0.68435191 0.68435191 + 1.34823959 2.47016471 2.47016471 0.68435191 2.47016471 + 0.68435191 2.47016471 0.68435191 2.47016471 -0.18193873 + 0.16662253 1.10649636 -0.18193873 0.16662253 1.10649636 + -0.18193873 0.16662253 1.10649636] + alpha mo_energy = +[-15.68003218 -1.15386876 0.13930353 0.65120532 0.65120532 + 1.29440463 2.38262743 2.38262743 0.65120532 2.38262743 + 0.65120532 2.38262743 0.65120532 2.38262743 -0.56755542 + 0.15646201 1.03105766 -0.56755542 0.15646201 1.03105766 + -0.56755542 0.15646201 1.03105766] + beta mo_energy = +[-15.59455068 -0.74350959 0.16239438 0.71749849 0.71749849 + 1.40207455 2.55770199 2.55770199 0.71749849 2.55770199 + 0.71749849 2.55770199 0.71749849 2.55770199 0.20367796 + 0.17678304 1.18193507 0.20367796 0.17678304 1.18193507 + 0.20367796 0.17678304 1.18193507] +E1 = -73.90511399404835 Ecoul = 19.515243264962063 +cycle= 30 E= -54.3898707290863 delta_E= 0 |g|= 1.65e-11 |ddm|= 3.27e-12 + CPU time for cycle= 30 4.68 sec, wall time 0.80 sec +diis-norm(errvec)=2.33559e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +HOMO (B3u) = -0.181938728043253 LUMO (Ag) = 0.150848955248488 +double occ irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +single occ irrep_nelec = [0, 0, 0, 0, 1, 1, 1] + Roothaan | alpha | beta + Highest 2-occ = -0.948689175681676 | -1.15386876130855 | -0.743509590087813 + Lowest 0-occ = 0.150848955248488 | 0.139303534509149 | 0.162394375982495 + 1-occ = -0.181938728043254 | -0.567555416255983 | 0.2036779601317 + 1-occ = -0.181938728043254 | -0.567555416255984 | 0.203677960131699 + 1-occ = -0.181938728043253 | -0.567555416255984 | 0.203677960131699 + Roothaan mo_energy = +[-15.63729143 -0.94868918 0.15084896 0.68435191 0.68435191 + 1.34823959 2.47016471 2.47016471 0.68435191 2.47016471 + 0.68435191 2.47016471 0.68435191 2.47016471 -0.18193873 + 0.16662253 1.10649636 -0.18193873 0.16662253 1.10649636 + -0.18193873 0.16662253 1.10649636] + alpha mo_energy = +[-15.68003218 -1.15386876 0.13930353 0.65120532 0.65120532 + 1.29440463 2.38262743 2.38262743 0.65120532 2.38262743 + 0.65120532 2.38262743 0.65120532 2.38262743 -0.56755542 + 0.15646201 1.03105766 -0.56755542 0.15646201 1.03105766 + -0.56755542 0.15646201 1.03105766] + beta mo_energy = +[-15.59455068 -0.74350959 0.16239438 0.71749849 0.71749849 + 1.40207455 2.55770199 2.55770199 0.71749849 2.55770199 + 0.71749849 2.55770199 0.71749849 2.55770199 0.20367796 + 0.17678304 1.18193507 0.20367796 0.17678304 1.18193507 + 0.20367796 0.17678304 1.18193507] +E1 = -73.90511399403795 Ecoul = 19.51524326495166 +cycle= 31 E= -54.3898707290863 delta_E= 0 |g|= 1.87e-11 |ddm|= 2.64e-12 + CPU time for cycle= 31 4.72 sec, wall time 0.80 sec +diis-norm(errvec)=2.64633e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +HOMO (B3u) = -0.181938728042536 LUMO (Ag) = 0.150848955248472 +double occ irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +single occ irrep_nelec = [0, 0, 0, 0, 1, 1, 1] + Roothaan | alpha | beta + Highest 2-occ = -0.948689175681283 | -1.15386876130959 | -0.743509590089151 + Lowest 0-occ = 0.150848955248472 | 0.139303534508966 | 0.162394375982362 + 1-occ = -0.181938728042536 | -0.567555416256742 | 0.203677960130301 + 1-occ = -0.181938728042536 | -0.567555416256743 | 0.2036779601303 + 1-occ = -0.181938728042536 | -0.567555416256743 | 0.2036779601303 + Roothaan mo_energy = +[-15.63729143 -0.94868918 0.15084896 0.68435191 0.68435191 + 1.34823959 2.47016471 2.47016471 0.68435191 2.47016471 + 0.68435191 2.47016471 0.68435191 2.47016471 -0.18193873 + 0.16662253 1.10649636 -0.18193873 0.16662253 1.10649636 + -0.18193873 0.16662253 1.10649636] + alpha mo_energy = +[-15.68003218 -1.15386876 0.13930353 0.65120532 0.65120532 + 1.29440463 2.38262743 2.38262743 0.65120532 2.38262743 + 0.65120532 2.38262743 0.65120532 2.38262743 -0.56755542 + 0.15646201 1.03105766 -0.56755542 0.15646201 1.03105766 + -0.56755542 0.15646201 1.03105766] + beta mo_energy = +[-15.59455068 -0.74350959 0.16239438 0.71749849 0.71749849 + 1.40207455 2.55770199 2.55770199 0.71749849 2.55770199 + 0.71749849 2.55770199 0.71749849 2.55770199 0.20367796 + 0.17678304 1.18193507 0.20367796 0.17678304 1.18193507 + 0.20367796 0.17678304 1.18193507] +E1 = -73.90511399403711 Ecoul = 19.51524326495082 +cycle= 32 E= -54.3898707290863 delta_E= -7.11e-15 |g|= 1.85e-11 |ddm|= 8.09e-13 + CPU time for cycle= 32 4.52 sec, wall time 0.79 sec +diis-norm(errvec)=2.622e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +HOMO (B3u) = -0.181938728043606 LUMO (Ag) = 0.150848955248276 +double occ irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +single occ irrep_nelec = [0, 0, 0, 0, 1, 1, 1] + Roothaan | alpha | beta + Highest 2-occ = -0.948689175682345 | -1.15386876130973 | -0.743509590089267 + Lowest 0-occ = 0.150848955248276 | 0.139303534508971 | 0.162394375982347 + 1-occ = -0.181938728043606 | -0.567555416256743 | 0.203677960130471 + 1-occ = -0.181938728043606 | -0.567555416256743 | 0.203677960130471 + 1-occ = -0.181938728043606 | -0.567555416256743 | 0.203677960130471 + Roothaan mo_energy = +[-15.63729143 -0.94868918 0.15084896 0.68435191 0.68435191 + 1.34823959 2.47016471 2.47016471 0.68435191 2.47016471 + 0.68435191 2.47016471 0.68435191 2.47016471 -0.18193873 + 0.16662253 1.10649636 -0.18193873 0.16662253 1.10649636 + -0.18193873 0.16662253 1.10649636] + alpha mo_energy = +[-15.68003218 -1.15386876 0.13930353 0.65120532 0.65120532 + 1.29440463 2.38262743 2.38262743 0.65120532 2.38262743 + 0.65120532 2.38262743 0.65120532 2.38262743 -0.56755542 + 0.15646201 1.03105766 -0.56755542 0.15646201 1.03105766 + -0.56755542 0.15646201 1.03105766] + beta mo_energy = +[-15.59455068 -0.74350959 0.16239438 0.71749849 0.71749849 + 1.40207455 2.55770199 2.55770199 0.71749849 2.55770199 + 0.71749849 2.55770199 0.71749849 2.55770199 0.20367796 + 0.17678304 1.18193507 0.20367796 0.17678304 1.18193507 + 0.20367796 0.17678304 1.18193507] +E1 = -73.90511399404333 Ecoul = 19.51524326495705 +cycle= 33 E= -54.3898707290863 delta_E= 7.11e-15 |g|= 1.65e-11 |ddm|= 1.72e-12 + CPU time for cycle= 33 4.79 sec, wall time 0.80 sec +diis-norm(errvec)=2.34001e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +HOMO (B3u) = -0.181938728053287 LUMO (Ag) = 0.150848955246958 +double occ irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +single occ irrep_nelec = [0, 0, 0, 0, 1, 1, 1] + Roothaan | alpha | beta + Highest 2-occ = -0.948689175690762 | -1.15386876130929 | -0.743509590088388 + Lowest 0-occ = 0.150848955246958 | 0.139303534509095 | 0.162394375982437 + 1-occ = -0.181938728053287 | -0.567555416256186 | 0.203677960133469 + 1-occ = -0.181938728053287 | -0.567555416256184 | 0.203677960133469 + 1-occ = -0.181938728053287 | -0.567555416256185 | 0.203677960133468 + Roothaan mo_energy = +[-15.63729143 -0.94868918 0.15084896 0.68435191 0.68435191 + 1.34823959 2.47016471 2.47016471 0.68435191 2.47016471 + 0.68435191 2.47016471 0.68435191 2.47016471 -0.18193873 + 0.16662253 1.10649636 -0.18193873 0.16662253 1.10649636 + -0.18193873 0.16662253 1.10649636] + alpha mo_energy = +[-15.68003218 -1.15386876 0.13930353 0.65120532 0.65120532 + 1.29440463 2.38262743 2.38262743 0.65120532 2.38262743 + 0.65120532 2.38262743 0.65120532 2.38262743 -0.56755542 + 0.15646201 1.03105766 -0.56755542 0.15646201 1.03105766 + -0.56755542 0.15646201 1.03105766] + beta mo_energy = +[-15.59455068 -0.74350959 0.16239438 0.71749849 0.71749849 + 1.40207455 2.55770199 2.55770199 0.71749849 2.55770199 + 0.71749849 2.55770199 0.71749849 2.55770199 0.20367796 + 0.17678304 1.18193507 0.20367796 0.17678304 1.18193507 + 0.20367796 0.17678304 1.18193507] +E1 = -73.90511399408976 Ecoul = 19.51524326500348 +cycle= 34 E= -54.3898707290863 delta_E= 0 |g|= 3.5e-12 |ddm|= 1.05e-11 + CPU time for cycle= 34 4.89 sec, wall time 0.80 sec +diis-norm(errvec)=4.9522e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +HOMO (B3u) = -0.181938728060002 LUMO (Ag) = 0.150848955246055 +double occ irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +single occ irrep_nelec = [0, 0, 0, 0, 1, 1, 1] + Roothaan | alpha | beta + Highest 2-occ = -0.94868917569661 | -1.153868761305 | -0.743509590082436 + Lowest 0-occ = 0.150848955246055 | 0.139303534510122 | 0.162394375982996 + 1-occ = -0.181938728060002 | -0.567555416252318 | 0.203677960141004 + 1-occ = -0.181938728060002 | -0.567555416252319 | 0.203677960141003 + 1-occ = -0.181938728060002 | -0.567555416252318 | 0.203677960141003 + Roothaan mo_energy = +[-15.63729143 -0.94868918 0.15084896 0.68435191 0.68435191 + 1.34823959 2.47016471 2.47016471 0.68435191 2.47016471 + 0.68435191 2.47016471 0.68435191 2.47016471 -0.18193873 + 0.16662253 1.10649636 -0.18193873 0.16662253 1.10649636 + -0.18193873 0.16662253 1.10649636] + alpha mo_energy = +[-15.68003218 -1.15386876 0.13930353 0.65120532 0.65120532 + 1.29440463 2.38262743 2.38262743 0.65120532 2.38262743 + 0.65120532 2.38262743 0.65120532 2.38262743 -0.56755542 + 0.15646201 1.03105766 -0.56755542 0.15646201 1.03105766 + -0.56755542 0.15646201 1.03105766] + beta mo_energy = +[-15.59455068 -0.74350959 0.16239438 0.71749849 0.71749849 + 1.40207455 2.55770199 2.55770199 0.71749849 2.55770199 + 0.71749849 2.55770199 0.71749849 2.55770199 0.20367796 + 0.17678304 1.18193507 0.20367796 0.17678304 1.18193507 + 0.20367796 0.17678304 1.18193507] +E1 = -73.9051139941217 Ecoul = 19.51524326503538 +cycle= 35 E= -54.3898707290863 delta_E= -4.26e-14 |g|= 6.19e-12 |ddm|= 7.1e-12 + CPU time for cycle= 35 4.95 sec, wall time 0.80 sec +diis-norm(errvec)=8.74856e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +HOMO (B3u) = -0.181938728059696 LUMO (Ag) = 0.15084895524611 +double occ irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +single occ irrep_nelec = [0, 0, 0, 0, 1, 1, 1] + Roothaan | alpha | beta + Highest 2-occ = -0.948689175696402 | -1.153868761302 | -0.743509590078419 + Lowest 0-occ = 0.15084895524611 | 0.139303534510837 | 0.162394375983362 + 1-occ = -0.181938728059696 | -0.56755541624966 | 0.203677960145033 + 1-occ = -0.181938728059696 | -0.56755541624966 | 0.203677960145032 + 1-occ = -0.181938728059696 | -0.567555416249659 | 0.203677960145032 + Roothaan mo_energy = +[-15.63729143 -0.94868918 0.15084896 0.68435191 0.68435191 + 1.34823959 2.47016471 2.47016471 0.68435191 2.47016471 + 0.68435191 2.47016471 0.68435191 2.47016471 -0.18193873 + 0.16662253 1.10649636 -0.18193873 0.16662253 1.10649636 + -0.18193873 0.16662253 1.10649636] + alpha mo_energy = +[-15.68003218 -1.15386876 0.13930353 0.65120532 0.65120532 + 1.29440463 2.38262743 2.38262743 0.65120532 2.38262743 + 0.65120532 2.38262743 0.65120532 2.38262743 -0.56755542 + 0.15646201 1.03105766 -0.56755542 0.15646201 1.03105766 + -0.56755542 0.15646201 1.03105766] + beta mo_energy = +[-15.59455068 -0.74350959 0.16239438 0.71749849 0.71749849 + 1.40207455 2.55770199 2.55770199 0.71749849 2.55770199 + 0.71749849 2.55770199 0.71749849 2.55770199 0.20367796 + 0.17678304 1.18193507 0.20367796 0.17678304 1.18193507 + 0.20367796 0.17678304 1.18193507] +E1 = -73.90511399411982 Ecoul = 19.515243265033533 +cycle= 36 E= -54.3898707290863 delta_E= 4.26e-14 |g|= 5.69e-12 |ddm|= 5.77e-13 + CPU time for cycle= 36 4.61 sec, wall time 0.80 sec +diis-norm(errvec)=8.04423e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +HOMO (B3u) = -0.181938728059012 LUMO (Ag) = 0.150848955246207 +double occ irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +single occ irrep_nelec = [0, 0, 0, 0, 1, 1, 1] + Roothaan | alpha | beta + Highest 2-occ = -0.948689175695866 | -1.15386876130219 | -0.743509590078694 + Lowest 0-occ = 0.150848955246207 | 0.139303534510789 | 0.16239437598333 + 1-occ = -0.181938728059012 | -0.567555416249797 | 0.203677960144585 + 1-occ = -0.181938728059012 | -0.567555416249797 | 0.203677960144585 + 1-occ = -0.181938728059012 | -0.567555416249797 | 0.203677960144585 + Roothaan mo_energy = +[-15.63729143 -0.94868918 0.15084896 0.68435191 0.68435191 + 1.34823959 2.47016471 2.47016471 0.68435191 2.47016471 + 0.68435191 2.47016471 0.68435191 2.47016471 -0.18193873 + 0.16662253 1.10649636 -0.18193873 0.16662253 1.10649636 + -0.18193873 0.16662253 1.10649636] + alpha mo_energy = +[-15.68003218 -1.15386876 0.13930353 0.65120532 0.65120532 + 1.29440463 2.38262743 2.38262743 0.65120532 2.38262743 + 0.65120532 2.38262743 0.65120532 2.38262743 -0.56755542 + 0.15646201 1.03105766 -0.56755542 0.15646201 1.03105766 + -0.56755542 0.15646201 1.03105766] + beta mo_energy = +[-15.59455068 -0.74350959 0.16239438 0.71749849 0.71749849 + 1.40207455 2.55770199 2.55770199 0.71749849 2.55770199 + 0.71749849 2.55770199 0.71749849 2.55770199 0.20367796 + 0.17678304 1.18193507 0.20367796 0.17678304 1.18193507 + 0.20367796 0.17678304 1.18193507] +E1 = -73.90511399411626 Ecoul = 19.515243265030005 +cycle= 37 E= -54.3898707290863 delta_E= 2.84e-14 |g|= 4.73e-12 |ddm|= 9.05e-13 + CPU time for cycle= 37 4.58 sec, wall time 0.70 sec +diis-norm(errvec)=6.68509e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +HOMO (B2u) = -0.181938728058113 LUMO (Ag) = 0.150848955246327 +double occ irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +single occ irrep_nelec = [0, 0, 0, 0, 1, 1, 1] + Roothaan | alpha | beta + Highest 2-occ = -0.94868917569514 | -1.15386876130254 | -0.743509590079179 + Lowest 0-occ = 0.150848955246327 | 0.139303534510707 | 0.162394375983278 + 1-occ = -0.181938728058113 | -0.567555416250074 | 0.203677960143885 + 1-occ = -0.181938728058113 | -0.567555416250074 | 0.203677960143886 + 1-occ = -0.181938728058113 | -0.567555416250075 | 0.203677960143884 + Roothaan mo_energy = +[-15.63729143 -0.94868918 0.15084896 0.68435191 0.68435191 + 1.34823959 2.47016471 2.47016471 0.68435191 2.47016471 + 0.68435191 2.47016471 0.68435191 2.47016471 -0.18193873 + 0.16662253 1.10649636 -0.18193873 0.16662253 1.10649636 + -0.18193873 0.16662253 1.10649636] + alpha mo_energy = +[-15.68003218 -1.15386876 0.13930353 0.65120532 0.65120532 + 1.29440463 2.38262743 2.38262743 0.65120532 2.38262743 + 0.65120532 2.38262743 0.65120532 2.38262743 -0.56755542 + 0.15646201 1.03105766 -0.56755542 0.15646201 1.03105766 + -0.56755542 0.15646201 1.03105766] + beta mo_energy = +[-15.59455068 -0.74350959 0.16239438 0.71749849 0.71749849 + 1.40207455 2.55770199 2.55770199 0.71749849 2.55770199 + 0.71749849 2.55770199 0.71749849 2.55770199 0.20367796 + 0.17678304 1.18193507 0.20367796 0.17678304 1.18193507 + 0.20367796 0.17678304 1.18193507] +E1 = -73.90511399411194 Ecoul = 19.51524326502563 +cycle= 38 E= -54.3898707290863 delta_E= -5.68e-14 |g|= 3.53e-12 |ddm|= 1.06e-12 + CPU time for cycle= 38 4.57 sec, wall time 0.80 sec +diis-norm(errvec)=4.98684e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +HOMO (B2u) = -0.181938728057074 LUMO (Ag) = 0.150848955246464 +double occ irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +single occ irrep_nelec = [0, 0, 0, 0, 1, 1, 1] + Roothaan | alpha | beta + Highest 2-occ = -0.948689175694288 | -1.15386876130296 | -0.74350959007977 + Lowest 0-occ = 0.150848955246464 | 0.139303534510607 | 0.162394375983217 + 1-occ = -0.181938728057074 | -0.567555416250423 | 0.203677960143054 + 1-occ = -0.181938728057074 | -0.567555416250423 | 0.203677960143054 + 1-occ = -0.181938728057075 | -0.567555416250423 | 0.203677960143054 + Roothaan mo_energy = +[-15.63729143 -0.94868918 0.15084896 0.68435191 0.68435191 + 1.34823959 2.47016471 2.47016471 0.68435191 2.47016471 + 0.68435191 2.47016471 0.68435191 2.47016471 -0.18193873 + 0.16662253 1.10649636 -0.18193873 0.16662253 1.10649636 + -0.18193873 0.16662253 1.10649636] + alpha mo_energy = +[-15.68003218 -1.15386876 0.13930353 0.65120532 0.65120532 + 1.29440463 2.38262743 2.38262743 0.65120532 2.38262743 + 0.65120532 2.38262743 0.65120532 2.38262743 -0.56755542 + 0.15646201 1.03105766 -0.56755542 0.15646201 1.03105766 + -0.56755542 0.15646201 1.03105766] + beta mo_energy = +[-15.59455068 -0.74350959 0.16239438 0.71749849 0.71749849 + 1.40207455 2.55770199 2.55770199 0.71749849 2.55770199 + 0.71749849 2.55770199 0.71749849 2.55770199 0.20367796 + 0.17678304 1.18193507 0.20367796 0.17678304 1.18193507 + 0.20367796 0.17678304 1.18193507] +E1 = -73.90511399410701 Ecoul = 19.51524326502068 +cycle= 39 E= -54.3898707290863 delta_E= -2.13e-14 |g|= 2.17e-12 |ddm|= 1.15e-12 + CPU time for cycle= 39 4.53 sec, wall time 0.71 sec +diis-norm(errvec)=3.06787e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +HOMO (B2u) = -0.181938728055953 LUMO (Ag) = 0.150848955246608 +double occ irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +single occ irrep_nelec = [0, 0, 0, 0, 1, 1, 1] + Roothaan | alpha | beta + Highest 2-occ = -0.948689175693358 | -1.15386876130343 | -0.743509590080429 + Lowest 0-occ = 0.150848955246608 | 0.139303534510496 | 0.16239437598315 + 1-occ = -0.181938728055953 | -0.567555416250822 | 0.203677960142138 + 1-occ = -0.181938728055953 | -0.567555416250821 | 0.203677960142139 + 1-occ = -0.181938728055954 | -0.567555416250822 | 0.203677960142139 + Roothaan mo_energy = +[-15.63729143 -0.94868918 0.15084896 0.68435191 0.68435191 + 1.34823959 2.47016471 2.47016471 0.68435191 2.47016471 + 0.68435191 2.47016471 0.68435191 2.47016471 -0.18193873 + 0.16662253 1.10649636 -0.18193873 0.16662253 1.10649636 + -0.18193873 0.16662253 1.10649636] + alpha mo_energy = +[-15.68003218 -1.15386876 0.13930353 0.65120532 0.65120532 + 1.29440463 2.38262743 2.38262743 0.65120532 2.38262743 + 0.65120532 2.38262743 0.65120532 2.38262743 -0.56755542 + 0.15646201 1.03105766 -0.56755542 0.15646201 1.03105766 + -0.56755542 0.15646201 1.03105766] + beta mo_energy = +[-15.59455068 -0.74350959 0.16239438 0.71749849 0.71749849 + 1.40207455 2.55770199 2.55770199 0.71749849 2.55770199 + 0.71749849 2.55770199 0.71749849 2.55770199 0.20367796 + 0.17678304 1.18193507 0.20367796 0.17678304 1.18193507 + 0.20367796 0.17678304 1.18193507] +E1 = -73.90511399410167 Ecoul = 19.515243265015396 +cycle= 40 E= -54.3898707290863 delta_E= 6.39e-14 |g|= 7.53e-13 |ddm|= 1.2e-12 + CPU time for cycle= 40 4.71 sec, wall time 0.80 sec +diis-norm(errvec)=1.06528e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +HOMO (B2u) = -0.181938728054908 LUMO (Ag) = 0.150848955246742 +double occ irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +single occ irrep_nelec = [0, 0, 0, 0, 1, 1, 1] + Roothaan | alpha | beta + Highest 2-occ = -0.948689175692487 | -1.15386876130394 | -0.743509590081125 + Lowest 0-occ = 0.150848955246742 | 0.139303534510378 | 0.162394375983081 + 1-occ = -0.181938728054908 | -0.56755541625125 | 0.203677960141204 + 1-occ = -0.181938728054908 | -0.567555416251248 | 0.203677960141205 + 1-occ = -0.181938728054908 | -0.56755541625125 | 0.203677960141204 + Roothaan mo_energy = +[-15.63729143 -0.94868918 0.15084896 0.68435191 0.68435191 + 1.34823959 2.47016471 2.47016471 0.68435191 2.47016471 + 0.68435191 2.47016471 0.68435191 2.47016471 -0.18193873 + 0.16662253 1.10649636 -0.18193873 0.16662253 1.10649636 + -0.18193873 0.16662253 1.10649636] + alpha mo_energy = +[-15.68003218 -1.15386876 0.13930353 0.65120532 0.65120532 + 1.29440463 2.38262743 2.38262743 0.65120532 2.38262743 + 0.65120532 2.38262743 0.65120532 2.38262743 -0.56755542 + 0.15646201 1.03105766 -0.56755542 0.15646201 1.03105766 + -0.56755542 0.15646201 1.03105766] + beta mo_energy = +[-15.59455068 -0.74350959 0.16239438 0.71749849 0.71749849 + 1.40207455 2.55770199 2.55770199 0.71749849 2.55770199 + 0.71749849 2.55770199 0.71749849 2.55770199 0.20367796 + 0.17678304 1.18193507 0.20367796 0.17678304 1.18193507 + 0.20367796 0.17678304 1.18193507] +E1 = -73.90511399409681 Ecoul = 19.51524326501052 +cycle= 41 E= -54.3898707290863 delta_E= -2.13e-14 |g|= 7.26e-13 |ddm|= 1.1e-12 + CPU time for cycle= 41 4.89 sec, wall time 0.81 sec +diis-norm(errvec)=1.02518e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +HOMO (B2u) = -0.181938728054044 LUMO (Ag) = 0.150848955246852 +double occ irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +single occ irrep_nelec = [0, 0, 0, 0, 1, 1, 1] + Roothaan | alpha | beta + Highest 2-occ = -0.948689175691767 | -1.1538687613044 | -0.743509590081762 + Lowest 0-occ = 0.150848955246852 | 0.13930353451027 | 0.162394375983019 + 1-occ = -0.181938728054044 | -0.567555416251645 | 0.203677960140368 + 1-occ = -0.181938728054044 | -0.567555416251645 | 0.203677960140368 + 1-occ = -0.181938728054044 | -0.567555416251644 | 0.203677960140369 + Roothaan mo_energy = +[-15.63729143 -0.94868918 0.15084896 0.68435191 0.68435191 + 1.34823959 2.47016471 2.47016471 0.68435191 2.47016471 + 0.68435191 2.47016471 0.68435191 2.47016471 -0.18193873 + 0.16662253 1.10649636 -0.18193873 0.16662253 1.10649636 + -0.18193873 0.16662253 1.10649636] + alpha mo_energy = +[-15.68003218 -1.15386876 0.13930353 0.65120532 0.65120532 + 1.29440463 2.38262743 2.38262743 0.65120532 2.38262743 + 0.65120532 2.38262743 0.65120532 2.38262743 -0.56755542 + 0.15646201 1.03105766 -0.56755542 0.15646201 1.03105766 + -0.56755542 0.15646201 1.03105766] + beta mo_energy = +[-15.59455068 -0.74350959 0.16239438 0.71749849 0.71749849 + 1.40207455 2.55770199 2.55770199 0.71749849 2.55770199 + 0.71749849 2.55770199 0.71749849 2.55770199 0.20367796 + 0.17678304 1.18193507 0.20367796 0.17678304 1.18193507 + 0.20367796 0.17678304 1.18193507] +E1 = -73.90511399409277 Ecoul = 19.51524326500649 +cycle= 42 E= -54.3898707290863 delta_E= 7.11e-15 |g|= 1.8e-12 |ddm|= 8.96e-13 + CPU time for cycle= 42 4.48 sec, wall time 0.79 sec +diis-norm(errvec)=2.53914e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +HOMO (B2u) = -0.181938728054002 LUMO (Ag) = 0.150848955246855 +double occ irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +single occ irrep_nelec = [0, 0, 0, 0, 1, 1, 1] + Roothaan | alpha | beta + Highest 2-occ = -0.948689175691744 | -1.15386876130479 | -0.743509590082281 + Lowest 0-occ = 0.150848955246855 | 0.139303534510183 | 0.162394375982972 + 1-occ = -0.181938728054002 | -0.567555416251971 | 0.203677960139833 + 1-occ = -0.181938728054002 | -0.567555416251971 | 0.203677960139832 + 1-occ = -0.181938728054002 | -0.567555416251971 | 0.203677960139832 + Roothaan mo_energy = +[-15.63729143 -0.94868918 0.15084896 0.68435191 0.68435191 + 1.34823959 2.47016471 2.47016471 0.68435191 2.47016471 + 0.68435191 2.47016471 0.68435191 2.47016471 -0.18193873 + 0.16662253 1.10649636 -0.18193873 0.16662253 1.10649636 + -0.18193873 0.16662253 1.10649636] + alpha mo_energy = +[-15.68003218 -1.15386876 0.13930353 0.65120532 0.65120532 + 1.29440463 2.38262743 2.38262743 0.65120532 2.38262743 + 0.65120532 2.38262743 0.65120532 2.38262743 -0.56755542 + 0.15646201 1.03105766 -0.56755542 0.15646201 1.03105766 + -0.56755542 0.15646201 1.03105766] + beta mo_energy = +[-15.59455068 -0.74350959 0.16239438 0.71749849 0.71749849 + 1.40207455 2.55770199 2.55770199 0.71749849 2.55770199 + 0.71749849 2.55770199 0.71749849 2.55770199 0.20367796 + 0.17678304 1.18193507 0.20367796 0.17678304 1.18193507 + 0.20367796 0.17678304 1.18193507] +E1 = -73.90511399409262 Ecoul = 19.515243265006344 +cycle= 43 E= -54.3898707290863 delta_E= 1.42e-14 |g|= 1.81e-12 |ddm|= 5.55e-14 + CPU time for cycle= 43 4.66 sec, wall time 0.79 sec +diis-norm(errvec)=2.56333e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +HOMO (B2u) = -0.18193872805448 LUMO (Ag) = 0.150848955246788 +double occ irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +single occ irrep_nelec = [0, 0, 0, 0, 1, 1, 1] + Roothaan | alpha | beta + Highest 2-occ = -0.948689175692162 | -1.15386876130481 | -0.743509590082298 + Lowest 0-occ = 0.150848955246788 | 0.139303534510175 | 0.162394375982969 + 1-occ = -0.18193872805448 | -0.567555416251978 | 0.203677960139923 + 1-occ = -0.18193872805448 | -0.567555416251979 | 0.203677960139922 + 1-occ = -0.181938728054481 | -0.567555416251979 | 0.203677960139922 + Roothaan mo_energy = +[-15.63729143 -0.94868918 0.15084896 0.68435191 0.68435191 + 1.34823959 2.47016471 2.47016471 0.68435191 2.47016471 + 0.68435191 2.47016471 0.68435191 2.47016471 -0.18193873 + 0.16662253 1.10649636 -0.18193873 0.16662253 1.10649636 + -0.18193873 0.16662253 1.10649636] + alpha mo_energy = +[-15.68003218 -1.15386876 0.13930353 0.65120532 0.65120532 + 1.29440463 2.38262743 2.38262743 0.65120532 2.38262743 + 0.65120532 2.38262743 0.65120532 2.38262743 -0.56755542 + 0.15646201 1.03105766 -0.56755542 0.15646201 1.03105766 + -0.56755542 0.15646201 1.03105766] + beta mo_energy = +[-15.59455068 -0.74350959 0.16239438 0.71749849 0.71749849 + 1.40207455 2.55770199 2.55770199 0.71749849 2.55770199 + 0.71749849 2.55770199 0.71749849 2.55770199 0.20367796 + 0.17678304 1.18193507 0.20367796 0.17678304 1.18193507 + 0.20367796 0.17678304 1.18193507] +E1 = -73.90511399409495 Ecoul = 19.515243265008657 +cycle= 44 E= -54.3898707290863 delta_E= -2.13e-14 |g|= 1.15e-12 |ddm|= 5.25e-13 + CPU time for cycle= 44 4.64 sec, wall time 0.71 sec +diis-norm(errvec)=1.62534e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +HOMO (B1u) = -0.181938728054889 LUMO (Ag) = 0.150848955246732 +double occ irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +single occ irrep_nelec = [0, 0, 0, 0, 1, 1, 1] + Roothaan | alpha | beta + Highest 2-occ = -0.94868917569252 | -1.1538687613046 | -0.743509590082 + Lowest 0-occ = 0.150848955246732 | 0.139303534510228 | 0.162394375982997 + 1-occ = -0.181938728054889 | -0.567555416251786 | 0.203677960140314 + 1-occ = -0.181938728054889 | -0.567555416251786 | 0.203677960140314 + 1-occ = -0.18193872805489 | -0.567555416251786 | 0.203677960140314 + Roothaan mo_energy = +[-15.63729143 -0.94868918 0.15084896 0.68435191 0.68435191 + 1.34823959 2.47016471 2.47016471 0.68435191 2.47016471 + 0.68435191 2.47016471 0.68435191 2.47016471 -0.18193873 + 0.16662253 1.10649636 -0.18193873 0.16662253 1.10649636 + -0.18193873 0.16662253 1.10649636] + alpha mo_energy = +[-15.68003218 -1.15386876 0.13930353 0.65120532 0.65120532 + 1.29440463 2.38262743 2.38262743 0.65120532 2.38262743 + 0.65120532 2.38262743 0.65120532 2.38262743 -0.56755542 + 0.15646201 1.03105766 -0.56755542 0.15646201 1.03105766 + -0.56755542 0.15646201 1.03105766] + beta mo_energy = +[-15.59455068 -0.74350959 0.16239438 0.71749849 0.71749849 + 1.40207455 2.55770199 2.55770199 0.71749849 2.55770199 + 0.71749849 2.55770199 0.71749849 2.55770199 0.20367796 + 0.17678304 1.18193507 0.20367796 0.17678304 1.18193507 + 0.20367796 0.17678304 1.18193507] +E1 = -73.90511399409692 Ecoul = 19.51524326501063 +cycle= 45 E= -54.3898707290863 delta_E= -7.11e-15 |g|= 5.84e-13 |ddm|= 4.43e-13 + CPU time for cycle= 45 4.68 sec, wall time 0.79 sec +diis-norm(errvec)=8.26427e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +HOMO (B3u) = -0.181938728055208 LUMO (Ag) = 0.150848955246689 +double occ irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +single occ irrep_nelec = [0, 0, 0, 0, 1, 1, 1] + Roothaan | alpha | beta + Highest 2-occ = -0.948689175692797 | -1.15386876130441 | -0.743509590081748 + Lowest 0-occ = 0.150848955246689 | 0.139303534510272 | 0.162394375983022 + 1-occ = -0.181938728055208 | -0.567555416251622 | 0.203677960140641 + 1-occ = -0.181938728055208 | -0.567555416251621 | 0.203677960140642 + 1-occ = -0.181938728055208 | -0.56755541625162 | 0.203677960140643 + Roothaan mo_energy = +[-15.63729143 -0.94868918 0.15084896 0.68435191 0.68435191 + 1.34823959 2.47016471 2.47016471 0.68435191 2.47016471 + 0.68435191 2.47016471 0.68435191 2.47016471 -0.18193873 + 0.16662253 1.10649636 -0.18193873 0.16662253 1.10649636 + -0.18193873 0.16662253 1.10649636] + alpha mo_energy = +[-15.68003218 -1.15386876 0.13930353 0.65120532 0.65120532 + 1.29440463 2.38262743 2.38262743 0.65120532 2.38262743 + 0.65120532 2.38262743 0.65120532 2.38262743 -0.56755542 + 0.15646201 1.03105766 -0.56755542 0.15646201 1.03105766 + -0.56755542 0.15646201 1.03105766] + beta mo_energy = +[-15.59455068 -0.74350959 0.16239438 0.71749849 0.71749849 + 1.40207455 2.55770199 2.55770199 0.71749849 2.55770199 + 0.71749849 2.55770199 0.71749849 2.55770199 0.20367796 + 0.17678304 1.18193507 0.20367796 0.17678304 1.18193507 + 0.20367796 0.17678304 1.18193507] +E1 = -73.90511399409844 Ecoul = 19.515243265012145 +cycle= 46 E= -54.3898707290863 delta_E= 0 |g|= 1.57e-13 |ddm|= 3.42e-13 + CPU time for cycle= 46 4.62 sec, wall time 0.80 sec +diis-norm(errvec)=2.20624e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +HOMO (B3u) = -0.181938728055429 LUMO (Ag) = 0.15084895524666 +double occ irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +single occ irrep_nelec = [0, 0, 0, 0, 1, 1, 1] + Roothaan | alpha | beta + Highest 2-occ = -0.948689175692991 | -1.15386876130428 | -0.743509590081554 + Lowest 0-occ = 0.15084895524666 | 0.139303534510307 | 0.16239437598304 + 1-occ = -0.181938728055429 | -0.567555416251494 | 0.203677960140888 + 1-occ = -0.181938728055429 | -0.567555416251494 | 0.203677960140888 + 1-occ = -0.181938728055429 | -0.567555416251494 | 0.203677960140888 + Roothaan mo_energy = +[-15.63729143 -0.94868918 0.15084896 0.68435191 0.68435191 + 1.34823959 2.47016471 2.47016471 0.68435191 2.47016471 + 0.68435191 2.47016471 0.68435191 2.47016471 -0.18193873 + 0.16662253 1.10649636 -0.18193873 0.16662253 1.10649636 + -0.18193873 0.16662253 1.10649636] + alpha mo_energy = +[-15.68003218 -1.15386876 0.13930353 0.65120532 0.65120532 + 1.29440463 2.38262743 2.38262743 0.65120532 2.38262743 + 0.65120532 2.38262743 0.65120532 2.38262743 -0.56755542 + 0.15646201 1.03105766 -0.56755542 0.15646201 1.03105766 + -0.56755542 0.15646201 1.03105766] + beta mo_energy = +[-15.59455068 -0.74350959 0.16239438 0.71749849 0.71749849 + 1.40207455 2.55770199 2.55770199 0.71749849 2.55770199 + 0.71749849 2.55770199 0.71749849 2.55770199 0.20367796 + 0.17678304 1.18193507 0.20367796 0.17678304 1.18193507 + 0.20367796 0.17678304 1.18193507] +E1 = -73.9051139940995 Ecoul = 19.515243265013204 +cycle= 47 E= -54.3898707290863 delta_E= 7.11e-15 |g|= 1.82e-13 |ddm|= 2.36e-13 + CPU time for cycle= 47 4.76 sec, wall time 0.80 sec +diis-norm(errvec)=2.57032e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +HOMO (B3u) = -0.181938728055551 LUMO (Ag) = 0.150848955246643 +double occ irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +single occ irrep_nelec = [0, 0, 0, 0, 1, 1, 1] + Roothaan | alpha | beta + Highest 2-occ = -0.948689175693099 | -1.15386876130418 | -0.74350959008142 + Lowest 0-occ = 0.150848955246643 | 0.139303534510325 | 0.162394375983048 + 1-occ = -0.181938728055551 | -0.567555416251406 | 0.203677960141052 + 1-occ = -0.181938728055552 | -0.567555416251406 | 0.203677960141052 + 1-occ = -0.181938728055551 | -0.567555416251406 | 0.203677960141052 + Roothaan mo_energy = +[-15.63729143 -0.94868918 0.15084896 0.68435191 0.68435191 + 1.34823959 2.47016471 2.47016471 0.68435191 2.47016471 + 0.68435191 2.47016471 0.68435191 2.47016471 -0.18193873 + 0.16662253 1.10649636 -0.18193873 0.16662253 1.10649636 + -0.18193873 0.16662253 1.10649636] + alpha mo_energy = +[-15.68003218 -1.15386876 0.13930353 0.65120532 0.65120532 + 1.29440463 2.38262743 2.38262743 0.65120532 2.38262743 + 0.65120532 2.38262743 0.65120532 2.38262743 -0.56755542 + 0.15646201 1.03105766 -0.56755542 0.15646201 1.03105766 + -0.56755542 0.15646201 1.03105766] + beta mo_energy = +[-15.59455068 -0.74350959 0.16239438 0.71749849 0.71749849 + 1.40207455 2.55770199 2.55770199 0.71749849 2.55770199 + 0.71749849 2.55770199 0.71749849 2.55770199 0.20367796 + 0.17678304 1.18193507 0.20367796 0.17678304 1.18193507 + 0.20367796 0.17678304 1.18193507] +E1 = -73.90511399410009 Ecoul = 19.51524326501379 +cycle= 48 E= -54.3898707290863 delta_E= -7.11e-15 |g|= 3.41e-13 |ddm|= 1.29e-13 + CPU time for cycle= 48 4.80 sec, wall time 0.80 sec +diis-norm(errvec)=4.81806e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +HOMO (B3u) = -0.181938728055578 LUMO (Ag) = 0.150848955246639 +double occ irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +single occ irrep_nelec = [0, 0, 0, 0, 1, 1, 1] + Roothaan | alpha | beta + Highest 2-occ = -0.948689175693125 | -1.15386876130412 | -0.743509590081348 + Lowest 0-occ = 0.150848955246639 | 0.139303534510342 | 0.162394375983059 + 1-occ = -0.181938728055578 | -0.567555416251356 | 0.203677960141134 + 1-occ = -0.181938728055578 | -0.567555416251356 | 0.203677960141134 + 1-occ = -0.181938728055578 | -0.567555416251357 | 0.203677960141133 + Roothaan mo_energy = +[-15.63729143 -0.94868918 0.15084896 0.68435191 0.68435191 + 1.34823959 2.47016471 2.47016471 0.68435191 2.47016471 + 0.68435191 2.47016471 0.68435191 2.47016471 -0.18193873 + 0.16662253 1.10649636 -0.18193873 0.16662253 1.10649636 + -0.18193873 0.16662253 1.10649636] + alpha mo_energy = +[-15.68003218 -1.15386876 0.13930353 0.65120532 0.65120532 + 1.29440463 2.38262743 2.38262743 0.65120532 2.38262743 + 0.65120532 2.38262743 0.65120532 2.38262743 -0.56755542 + 0.15646201 1.03105766 -0.56755542 0.15646201 1.03105766 + -0.56755542 0.15646201 1.03105766] + beta mo_energy = +[-15.59455068 -0.74350959 0.16239438 0.71749849 0.71749849 + 1.40207455 2.55770199 2.55770199 0.71749849 2.55770199 + 0.71749849 2.55770199 0.71749849 2.55770199 0.20367796 + 0.17678304 1.18193507 0.20367796 0.17678304 1.18193507 + 0.20367796 0.17678304 1.18193507] +E1 = -73.90511399410019 Ecoul = 19.51524326501392 +cycle= 49 E= -54.3898707290863 delta_E= 2.84e-14 |g|= 3.85e-13 |ddm|= 3.86e-14 + CPU time for cycle= 49 5.08 sec, wall time 0.94 sec +diis-norm(errvec)=5.4446e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +HOMO (B1u) = -0.181938728055523 LUMO (Ag) = 0.150848955246647 +double occ irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +single occ irrep_nelec = [0, 0, 0, 0, 1, 1, 1] + Roothaan | alpha | beta + Highest 2-occ = -0.94868917569308 | -1.15386876130411 | -0.743509590081331 + Lowest 0-occ = 0.150848955246647 | 0.139303534510342 | 0.162394375983058 + 1-occ = -0.181938728055523 | -0.567555416251345 | 0.203677960141137 + 1-occ = -0.181938728055523 | -0.567555416251346 | 0.203677960141136 + 1-occ = -0.181938728055523 | -0.567555416251346 | 0.203677960141136 + Roothaan mo_energy = +[-15.63729143 -0.94868918 0.15084896 0.68435191 0.68435191 + 1.34823959 2.47016471 2.47016471 0.68435191 2.47016471 + 0.68435191 2.47016471 0.68435191 2.47016471 -0.18193873 + 0.16662253 1.10649636 -0.18193873 0.16662253 1.10649636 + -0.18193873 0.16662253 1.10649636] + alpha mo_energy = +[-15.68003218 -1.15386876 0.13930353 0.65120532 0.65120532 + 1.29440463 2.38262743 2.38262743 0.65120532 2.38262743 + 0.65120532 2.38262743 0.65120532 2.38262743 -0.56755542 + 0.15646201 1.03105766 -0.56755542 0.15646201 1.03105766 + -0.56755542 0.15646201 1.03105766] + beta mo_energy = +[-15.59455068 -0.74350959 0.16239438 0.71749849 0.71749849 + 1.40207455 2.55770199 2.55770199 0.71749849 2.55770199 + 0.71749849 2.55770199 0.71749849 2.55770199 0.20367796 + 0.17678304 1.18193507 0.20367796 0.17678304 1.18193507 + 0.20367796 0.17678304 1.18193507] +E1 = -73.90511399409995 Ecoul = 19.51524326501366 +cycle= 50 E= -54.3898707290863 delta_E= -2.13e-14 |g|= 3.04e-13 |ddm|= 5.96e-14 + CPU time for cycle= 50 4.92 sec, wall time 0.77 sec +diis-norm(errvec)=4.3024e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +HOMO (B1u) = -0.181938728055406 LUMO (Ag) = 0.150848955246661 +double occ irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +single occ irrep_nelec = [0, 0, 0, 0, 1, 1, 1] + Roothaan | alpha | beta + Highest 2-occ = -0.948689175692982 | -1.15386876130414 | -0.743509590081367 + Lowest 0-occ = 0.150848955246661 | 0.139303534510338 | 0.162394375983056 + 1-occ = -0.181938728055406 | -0.567555416251367 | 0.203677960141076 + 1-occ = -0.181938728055406 | -0.567555416251366 | 0.203677960141076 + 1-occ = -0.181938728055406 | -0.567555416251366 | 0.203677960141076 + Roothaan mo_energy = +[-15.63729143 -0.94868918 0.15084896 0.68435191 0.68435191 + 1.34823959 2.47016471 2.47016471 0.68435191 2.47016471 + 0.68435191 2.47016471 0.68435191 2.47016471 -0.18193873 + 0.16662253 1.10649636 -0.18193873 0.16662253 1.10649636 + -0.18193873 0.16662253 1.10649636] + alpha mo_energy = +[-15.68003218 -1.15386876 0.13930353 0.65120532 0.65120532 + 1.29440463 2.38262743 2.38262743 0.65120532 2.38262743 + 0.65120532 2.38262743 0.65120532 2.38262743 -0.56755542 + 0.15646201 1.03105766 -0.56755542 0.15646201 1.03105766 + -0.56755542 0.15646201 1.03105766] + beta mo_energy = +[-15.59455068 -0.74350959 0.16239438 0.71749849 0.71749849 + 1.40207455 2.55770199 2.55770199 0.71749849 2.55770199 + 0.71749849 2.55770199 0.71749849 2.55770199 0.20367796 + 0.17678304 1.18193507 0.20367796 0.17678304 1.18193507 + 0.20367796 0.17678304 1.18193507] +E1 = -73.90511399409942 Ecoul = 19.515243265013112 +cycle= 51 E= -54.3898707290863 delta_E= -2.13e-14 |g|= 1.56e-13 |ddm|= 1.24e-13 + CPU time for cycle= 51 4.83 sec, wall time 0.80 sec +diis-norm(errvec)=2.23552e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +HOMO (B3u) = -0.181938728055296 LUMO (Ag) = 0.150848955246676 +double occ irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +single occ irrep_nelec = [0, 0, 0, 0, 1, 1, 1] + Roothaan | alpha | beta + Highest 2-occ = -0.94868917569289 | -1.15386876130419 | -0.743509590081438 + Lowest 0-occ = 0.150848955246676 | 0.139303534510326 | 0.162394375983048 + 1-occ = -0.181938728055296 | -0.56755541625141 | 0.20367796014098 + 1-occ = -0.181938728055296 | -0.567555416251409 | 0.20367796014098 + 1-occ = -0.181938728055296 | -0.56755541625141 | 0.20367796014098 + Roothaan mo_energy = +[-15.63729143 -0.94868918 0.15084896 0.68435191 0.68435191 + 1.34823959 2.47016471 2.47016471 0.68435191 2.47016471 + 0.68435191 2.47016471 0.68435191 2.47016471 -0.18193873 + 0.16662253 1.10649636 -0.18193873 0.16662253 1.10649636 + -0.18193873 0.16662253 1.10649636] + alpha mo_energy = +[-15.68003218 -1.15386876 0.13930353 0.65120532 0.65120532 + 1.29440463 2.38262743 2.38262743 0.65120532 2.38262743 + 0.65120532 2.38262743 0.65120532 2.38262743 -0.56755542 + 0.15646201 1.03105766 -0.56755542 0.15646201 1.03105766 + -0.56755542 0.15646201 1.03105766] + beta mo_energy = +[-15.59455068 -0.74350959 0.16239438 0.71749849 0.71749849 + 1.40207455 2.55770199 2.55770199 0.71749849 2.55770199 + 0.71749849 2.55770199 0.71749849 2.55770199 0.20367796 + 0.17678304 1.18193507 0.20367796 0.17678304 1.18193507 + 0.20367796 0.17678304 1.18193507] +E1 = -73.90511399409888 Ecoul = 19.515243265012586 +cycle= 52 E= -54.3898707290863 delta_E= 1.42e-14 |g|= 1.95e-14 |ddm|= 1.17e-13 + CPU time for cycle= 52 4.73 sec, wall time 0.80 sec +diis-norm(errvec)=2.78622e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +HOMO (B2u) = -0.181938728055233 LUMO (Ag) = 0.150848955246684 +double occ irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +single occ irrep_nelec = [0, 0, 0, 0, 1, 1, 1] + Roothaan | alpha | beta + Highest 2-occ = -0.948689175692836 | -1.15386876130424 | -0.743509590081506 + Lowest 0-occ = 0.150848955246684 | 0.139303534510314 | 0.162394375983041 + 1-occ = -0.181938728055233 | -0.567555416251456 | 0.203677960140895 + 1-occ = -0.181938728055233 | -0.567555416251455 | 0.203677960140894 + 1-occ = -0.181938728055233 | -0.567555416251456 | 0.203677960140894 + Roothaan mo_energy = +[-15.63729143 -0.94868918 0.15084896 0.68435191 0.68435191 + 1.34823959 2.47016471 2.47016471 0.68435191 2.47016471 + 0.68435191 2.47016471 0.68435191 2.47016471 -0.18193873 + 0.16662253 1.10649636 -0.18193873 0.16662253 1.10649636 + -0.18193873 0.16662253 1.10649636] + alpha mo_energy = +[-15.68003218 -1.15386876 0.13930353 0.65120532 0.65120532 + 1.29440463 2.38262743 2.38262743 0.65120532 2.38262743 + 0.65120532 2.38262743 0.65120532 2.38262743 -0.56755542 + 0.15646201 1.03105766 -0.56755542 0.15646201 1.03105766 + -0.56755542 0.15646201 1.03105766] + beta mo_energy = +[-15.59455068 -0.74350959 0.16239438 0.71749849 0.71749849 + 1.40207455 2.55770199 2.55770199 0.71749849 2.55770199 + 0.71749849 2.55770199 0.71749849 2.55770199 0.20367796 + 0.17678304 1.18193507 0.20367796 0.17678304 1.18193507 + 0.20367796 0.17678304 1.18193507] +E1 = -73.90511399409857 Ecoul = 19.515243265012284 +cycle= 53 E= -54.3898707290863 delta_E= 1.42e-14 |g|= 7.91e-14 |ddm|= 6.76e-14 + CPU time for cycle= 53 4.54 sec, wall time 0.79 sec +diis-norm(errvec)=1.09549e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +HOMO (B1u) = -0.181938728055206 LUMO (Ag) = 0.150848955246687 +double occ irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +single occ irrep_nelec = [0, 0, 0, 0, 1, 1, 1] + Roothaan | alpha | beta + Highest 2-occ = -0.948689175692814 | -1.15386876130427 | -0.743509590081545 + Lowest 0-occ = 0.150848955246687 | 0.139303534510307 | 0.162394375983037 + 1-occ = -0.181938728055206 | -0.567555416251477 | 0.203677960140851 + 1-occ = -0.181938728055206 | -0.567555416251478 | 0.20367796014085 + 1-occ = -0.181938728055206 | -0.567555416251478 | 0.20367796014085 + Roothaan mo_energy = +[-15.63729143 -0.94868918 0.15084896 0.68435191 0.68435191 + 1.34823959 2.47016471 2.47016471 0.68435191 2.47016471 + 0.68435191 2.47016471 0.68435191 2.47016471 -0.18193873 + 0.16662253 1.10649636 -0.18193873 0.16662253 1.10649636 + -0.18193873 0.16662253 1.10649636] + alpha mo_energy = +[-15.68003218 -1.15386876 0.13930353 0.65120532 0.65120532 + 1.29440463 2.38262743 2.38262743 0.65120532 2.38262743 + 0.65120532 2.38262743 0.65120532 2.38262743 -0.56755542 + 0.15646201 1.03105766 -0.56755542 0.15646201 1.03105766 + -0.56755542 0.15646201 1.03105766] + beta mo_energy = +[-15.59455068 -0.74350959 0.16239438 0.71749849 0.71749849 + 1.40207455 2.55770199 2.55770199 0.71749849 2.55770199 + 0.71749849 2.55770199 0.71749849 2.55770199 0.20367796 + 0.17678304 1.18193507 0.20367796 0.17678304 1.18193507 + 0.20367796 0.17678304 1.18193507] +E1 = -73.90511399409846 Ecoul = 19.515243265012167 +cycle= 54 E= -54.3898707290863 delta_E= -7.11e-15 |g|= 1.01e-13 |ddm|= 2.8e-14 + CPU time for cycle= 54 4.61 sec, wall time 0.80 sec +diis-norm(errvec)=1.42338e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +HOMO (B1u) = -0.181938728055206 LUMO (Ag) = 0.150848955246687 +double occ irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +single occ irrep_nelec = [0, 0, 0, 0, 1, 1, 1] + Roothaan | alpha | beta + Highest 2-occ = -0.948689175692815 | -1.15386876130428 | -0.743509590081561 + Lowest 0-occ = 0.150848955246687 | 0.139303534510305 | 0.162394375983036 + 1-occ = -0.181938728055206 | -0.567555416251487 | 0.203677960140834 + 1-occ = -0.181938728055206 | -0.567555416251488 | 0.203677960140833 + 1-occ = -0.181938728055206 | -0.567555416251488 | 0.203677960140834 + Roothaan mo_energy = +[-15.63729143 -0.94868918 0.15084896 0.68435191 0.68435191 + 1.34823959 2.47016471 2.47016471 0.68435191 2.47016471 + 0.68435191 2.47016471 0.68435191 2.47016471 -0.18193873 + 0.16662253 1.10649636 -0.18193873 0.16662253 1.10649636 + -0.18193873 0.16662253 1.10649636] + alpha mo_energy = +[-15.68003218 -1.15386876 0.13930353 0.65120532 0.65120532 + 1.29440463 2.38262743 2.38262743 0.65120532 2.38262743 + 0.65120532 2.38262743 0.65120532 2.38262743 -0.56755542 + 0.15646201 1.03105766 -0.56755542 0.15646201 1.03105766 + -0.56755542 0.15646201 1.03105766] + beta mo_energy = +[-15.59455068 -0.74350959 0.16239438 0.71749849 0.71749849 + 1.40207455 2.55770199 2.55770199 0.71749849 2.55770199 + 0.71749849 2.55770199 0.71749849 2.55770199 0.20367796 + 0.17678304 1.18193507 0.20367796 0.17678304 1.18193507 + 0.20367796 0.17678304 1.18193507] +E1 = -73.90511399409841 Ecoul = 19.51524326501216 +cycle= 55 E= -54.3898707290863 delta_E= 3.55e-14 |g|= 1.1e-13 |ddm|= 4e-15 + CPU time for cycle= 55 4.62 sec, wall time 0.71 sec +diis-norm(errvec)=1.54702e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +HOMO (B1u) = -0.181938728055223 LUMO (Ag) = 0.150848955246685 +double occ irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +single occ irrep_nelec = [0, 0, 0, 0, 1, 1, 1] + Roothaan | alpha | beta + Highest 2-occ = -0.948689175692829 | -1.15386876130428 | -0.743509590081562 + Lowest 0-occ = 0.150848955246685 | 0.139303534510302 | 0.162394375983034 + 1-occ = -0.181938728055223 | -0.567555416251488 | 0.203677960140837 + 1-occ = -0.181938728055223 | -0.567555416251489 | 0.203677960140836 + 1-occ = -0.181938728055223 | -0.567555416251488 | 0.203677960140837 + Roothaan mo_energy = +[-15.63729143 -0.94868918 0.15084896 0.68435191 0.68435191 + 1.34823959 2.47016471 2.47016471 0.68435191 2.47016471 + 0.68435191 2.47016471 0.68435191 2.47016471 -0.18193873 + 0.16662253 1.10649636 -0.18193873 0.16662253 1.10649636 + -0.18193873 0.16662253 1.10649636] + alpha mo_energy = +[-15.68003218 -1.15386876 0.13930353 0.65120532 0.65120532 + 1.29440463 2.38262743 2.38262743 0.65120532 2.38262743 + 0.65120532 2.38262743 0.65120532 2.38262743 -0.56755542 + 0.15646201 1.03105766 -0.56755542 0.15646201 1.03105766 + -0.56755542 0.15646201 1.03105766] + beta mo_energy = +[-15.59455068 -0.74350959 0.16239438 0.71749849 0.71749849 + 1.40207455 2.55770199 2.55770199 0.71749849 2.55770199 + 0.71749849 2.55770199 0.71749849 2.55770199 0.20367796 + 0.17678304 1.18193507 0.20367796 0.17678304 1.18193507 + 0.20367796 0.17678304 1.18193507] +E1 = -73.90511399409851 Ecoul = 19.515243265012245 +cycle= 56 E= -54.3898707290863 delta_E= -1.42e-14 |g|= 8.02e-14 |ddm|= 1.84e-14 + CPU time for cycle= 56 4.52 sec, wall time 0.96 sec +diis-norm(errvec)=1.14202e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +HOMO (B1u) = -0.181938728055248 LUMO (Ag) = 0.15084895524668 +double occ irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +single occ irrep_nelec = [0, 0, 0, 0, 1, 1, 1] + Roothaan | alpha | beta + Highest 2-occ = -0.948689175692852 | -1.15386876130427 | -0.743509590081549 + Lowest 0-occ = 0.15084895524668 | 0.139303534510305 | 0.162394375983035 + 1-occ = -0.181938728055248 | -0.567555416251482 | 0.203677960140853 + 1-occ = -0.181938728055249 | -0.567555416251482 | 0.203677960140852 + 1-occ = -0.181938728055248 | -0.567555416251482 | 0.203677960140853 + Roothaan mo_energy = +[-15.63729143 -0.94868918 0.15084896 0.68435191 0.68435191 + 1.34823959 2.47016471 2.47016471 0.68435191 2.47016471 + 0.68435191 2.47016471 0.68435191 2.47016471 -0.18193873 + 0.16662253 1.10649636 -0.18193873 0.16662253 1.10649636 + -0.18193873 0.16662253 1.10649636] + alpha mo_energy = +[-15.68003218 -1.15386876 0.13930353 0.65120532 0.65120532 + 1.29440463 2.38262743 2.38262743 0.65120532 2.38262743 + 0.65120532 2.38262743 0.65120532 2.38262743 -0.56755542 + 0.15646201 1.03105766 -0.56755542 0.15646201 1.03105766 + -0.56755542 0.15646201 1.03105766] + beta mo_energy = +[-15.59455068 -0.74350959 0.16239438 0.71749849 0.71749849 + 1.40207455 2.55770199 2.55770199 0.71749849 2.55770199 + 0.71749849 2.55770199 0.71749849 2.55770199 0.20367796 + 0.17678304 1.18193507 0.20367796 0.17678304 1.18193507 + 0.20367796 0.17678304 1.18193507] +E1 = -73.90511399409868 Ecoul = 19.515243265012366 +cycle= 57 E= -54.3898707290863 delta_E= -4.97e-14 |g|= 4.18e-14 |ddm|= 2.69e-14 + CPU time for cycle= 57 5.21 sec, wall time 0.86 sec +diis-norm(errvec)=5.80484e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +HOMO (B1u) = -0.181938728055274 LUMO (Ag) = 0.150848955246677 +double occ irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +single occ irrep_nelec = [0, 0, 0, 0, 1, 1, 1] + Roothaan | alpha | beta + Highest 2-occ = -0.948689175692874 | -1.15386876130426 | -0.743509590081535 + Lowest 0-occ = 0.150848955246677 | 0.139303534510309 | 0.162394375983037 + 1-occ = -0.181938728055274 | -0.567555416251471 | 0.203677960140876 + 1-occ = -0.181938728055274 | -0.567555416251471 | 0.203677960140876 + 1-occ = -0.181938728055274 | -0.567555416251471 | 0.203677960140876 + Roothaan mo_energy = +[-15.63729143 -0.94868918 0.15084896 0.68435191 0.68435191 + 1.34823959 2.47016471 2.47016471 0.68435191 2.47016471 + 0.68435191 2.47016471 0.68435191 2.47016471 -0.18193873 + 0.16662253 1.10649636 -0.18193873 0.16662253 1.10649636 + -0.18193873 0.16662253 1.10649636] + alpha mo_energy = +[-15.68003218 -1.15386876 0.13930353 0.65120532 0.65120532 + 1.29440463 2.38262743 2.38262743 0.65120532 2.38262743 + 0.65120532 2.38262743 0.65120532 2.38262743 -0.56755542 + 0.15646201 1.03105766 -0.56755542 0.15646201 1.03105766 + -0.56755542 0.15646201 1.03105766] + beta mo_energy = +[-15.59455068 -0.74350959 0.16239438 0.71749849 0.71749849 + 1.40207455 2.55770199 2.55770199 0.71749849 2.55770199 + 0.71749849 2.55770199 0.71749849 2.55770199 0.20367796 + 0.17678304 1.18193507 0.20367796 0.17678304 1.18193507 + 0.20367796 0.17678304 1.18193507] +E1 = -73.9051139940988 Ecoul = 19.5152432650125 +cycle= 58 E= -54.3898707290863 delta_E= 2.13e-14 |g|= 1.64e-14 |ddm|= 2.69e-14 + CPU time for cycle= 58 5.03 sec, wall time 0.87 sec +diis-norm(errvec)=2.68497e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +HOMO (B1u) = -0.181938728055292 LUMO (Ag) = 0.150848955246674 +double occ irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +single occ irrep_nelec = [0, 0, 0, 0, 1, 1, 1] + Roothaan | alpha | beta + Highest 2-occ = -0.94868917569289 | -1.15386876130425 | -0.743509590081518 + Lowest 0-occ = 0.150848955246674 | 0.139303534510314 | 0.162394375983042 + 1-occ = -0.181938728055292 | -0.56755541625146 | 0.203677960140898 + 1-occ = -0.181938728055293 | -0.567555416251459 | 0.203677960140898 + 1-occ = -0.181938728055292 | -0.567555416251458 | 0.203677960140897 + Roothaan mo_energy = +[-15.63729143 -0.94868918 0.15084896 0.68435191 0.68435191 + 1.34823959 2.47016471 2.47016471 0.68435191 2.47016471 + 0.68435191 2.47016471 0.68435191 2.47016471 -0.18193873 + 0.16662253 1.10649636 -0.18193873 0.16662253 1.10649636 + -0.18193873 0.16662253 1.10649636] + alpha mo_energy = +[-15.68003218 -1.15386876 0.13930353 0.65120532 0.65120532 + 1.29440463 2.38262743 2.38262743 0.65120532 2.38262743 + 0.65120532 2.38262743 0.65120532 2.38262743 -0.56755542 + 0.15646201 1.03105766 -0.56755542 0.15646201 1.03105766 + -0.56755542 0.15646201 1.03105766] + beta mo_energy = +[-15.59455068 -0.74350959 0.16239438 0.71749849 0.71749849 + 1.40207455 2.55770199 2.55770199 0.71749849 2.55770199 + 0.71749849 2.55770199 0.71749849 2.55770199 0.20367796 + 0.17678304 1.18193507 0.20367796 0.17678304 1.18193507 + 0.20367796 0.17678304 1.18193507] +E1 = -73.90511399409885 Ecoul = 19.515243265012572 +cycle= 59 E= -54.3898707290863 delta_E= 1.42e-14 |g|= 1.49e-14 |ddm|= 2.04e-14 + CPU time for cycle= 59 4.96 sec, wall time 0.81 sec +diis-norm(errvec)=2.32967e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +HOMO (B1u) = -0.181938728055301 LUMO (Ag) = 0.150848955246674 +double occ irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +single occ irrep_nelec = [0, 0, 0, 0, 1, 1, 1] + Roothaan | alpha | beta + Highest 2-occ = -0.948689175692897 | -1.15386876130424 | -0.743509590081509 + Lowest 0-occ = 0.150848955246674 | 0.139303534510313 | 0.162394375983041 + 1-occ = -0.181938728055301 | -0.567555416251454 | 0.203677960140909 + 1-occ = -0.181938728055302 | -0.567555416251454 | 0.20367796014091 + 1-occ = -0.181938728055301 | -0.567555416251454 | 0.203677960140908 + Roothaan mo_energy = +[-15.63729143 -0.94868918 0.15084896 0.68435191 0.68435191 + 1.34823959 2.47016471 2.47016471 0.68435191 2.47016471 + 0.68435191 2.47016471 0.68435191 2.47016471 -0.18193873 + 0.16662253 1.10649636 -0.18193873 0.16662253 1.10649636 + -0.18193873 0.16662253 1.10649636] + alpha mo_energy = +[-15.68003218 -1.15386876 0.13930353 0.65120532 0.65120532 + 1.29440463 2.38262743 2.38262743 0.65120532 2.38262743 + 0.65120532 2.38262743 0.65120532 2.38262743 -0.56755542 + 0.15646201 1.03105766 -0.56755542 0.15646201 1.03105766 + -0.56755542 0.15646201 1.03105766] + beta mo_energy = +[-15.59455068 -0.74350959 0.16239438 0.71749849 0.71749849 + 1.40207455 2.55770199 2.55770199 0.71749849 2.55770199 + 0.71749849 2.55770199 0.71749849 2.55770199 0.20367796 + 0.17678304 1.18193507 0.20367796 0.17678304 1.18193507 + 0.20367796 0.17678304 1.18193507] +E1 = -73.90511399409894 Ecoul = 19.515243265012614 +cycle= 60 E= -54.3898707290863 delta_E= -4.26e-14 |g|= 2.94e-14 |ddm|= 9.14e-15 + CPU time for cycle= 60 4.62 sec, wall time 0.79 sec +diis-norm(errvec)=4.4237e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +HOMO (B1u) = -0.181938728055301 LUMO (Ag) = 0.150848955246674 +double occ irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +single occ irrep_nelec = [0, 0, 0, 0, 1, 1, 1] + Roothaan | alpha | beta + Highest 2-occ = -0.948689175692897 | -1.15386876130424 | -0.743509590081503 + Lowest 0-occ = 0.150848955246674 | 0.139303534510313 | 0.162394375983041 + 1-occ = -0.181938728055301 | -0.567555416251451 | 0.203677960140913 + 1-occ = -0.181938728055301 | -0.567555416251452 | 0.203677960140914 + 1-occ = -0.181938728055301 | -0.567555416251451 | 0.203677960140913 + Roothaan mo_energy = +[-15.63729143 -0.94868918 0.15084896 0.68435191 0.68435191 + 1.34823959 2.47016471 2.47016471 0.68435191 2.47016471 + 0.68435191 2.47016471 0.68435191 2.47016471 -0.18193873 + 0.16662253 1.10649636 -0.18193873 0.16662253 1.10649636 + -0.18193873 0.16662253 1.10649636] + alpha mo_energy = +[-15.68003218 -1.15386876 0.13930353 0.65120532 0.65120532 + 1.29440463 2.38262743 2.38262743 0.65120532 2.38262743 + 0.65120532 2.38262743 0.65120532 2.38262743 -0.56755542 + 0.15646201 1.03105766 -0.56755542 0.15646201 1.03105766 + -0.56755542 0.15646201 1.03105766] + beta mo_energy = +[-15.59455068 -0.74350959 0.16239438 0.71749849 0.71749849 + 1.40207455 2.55770199 2.55770199 0.71749849 2.55770199 + 0.71749849 2.55770199 0.71749849 2.55770199 0.20367796 + 0.17678304 1.18193507 0.20367796 0.17678304 1.18193507 + 0.20367796 0.17678304 1.18193507] +E1 = -73.90511399409894 Ecoul = 19.515243265012618 +cycle= 61 E= -54.3898707290863 delta_E= 0 |g|= 3.05e-14 |ddm|= 1.86e-15 + CPU time for cycle= 61 4.76 sec, wall time 0.72 sec +diis-norm(errvec)=4.93072e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +HOMO (B1u) = -0.181938728055295 LUMO (Ag) = 0.150848955246675 +double occ irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +single occ irrep_nelec = [0, 0, 0, 0, 1, 1, 1] + Roothaan | alpha | beta + Highest 2-occ = -0.948689175692892 | -1.15386876130423 | -0.743509590081502 + Lowest 0-occ = 0.150848955246675 | 0.139303534510316 | 0.162394375983043 + 1-occ = -0.181938728055295 | -0.567555416251449 | 0.203677960140913 + 1-occ = -0.181938728055296 | -0.56755541625145 | 0.203677960140913 + 1-occ = -0.181938728055296 | -0.56755541625145 | 0.203677960140912 + Roothaan mo_energy = +[-15.63729143 -0.94868918 0.15084896 0.68435191 0.68435191 + 1.34823959 2.47016471 2.47016471 0.68435191 2.47016471 + 0.68435191 2.47016471 0.68435191 2.47016471 -0.18193873 + 0.16662253 1.10649636 -0.18193873 0.16662253 1.10649636 + -0.18193873 0.16662253 1.10649636] + alpha mo_energy = +[-15.68003218 -1.15386876 0.13930353 0.65120532 0.65120532 + 1.29440463 2.38262743 2.38262743 0.65120532 2.38262743 + 0.65120532 2.38262743 0.65120532 2.38262743 -0.56755542 + 0.15646201 1.03105766 -0.56755542 0.15646201 1.03105766 + -0.56755542 0.15646201 1.03105766] + beta mo_energy = +[-15.59455068 -0.74350959 0.16239438 0.71749849 0.71749849 + 1.40207455 2.55770199 2.55770199 0.71749849 2.55770199 + 0.71749849 2.55770199 0.71749849 2.55770199 0.20367796 + 0.17678304 1.18193507 0.20367796 0.17678304 1.18193507 + 0.20367796 0.17678304 1.18193507] +E1 = -73.90511399409887 Ecoul = 19.51524326501259 +cycle= 62 E= -54.3898707290863 delta_E= 4.26e-14 |g|= 1.63e-14 |ddm|= 5.83e-15 + CPU time for cycle= 62 4.84 sec, wall time 0.88 sec +diis-norm(errvec)=2.9178e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +HOMO (B1u) = -0.181938728055289 LUMO (Ag) = 0.150848955246675 +double occ irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +single occ irrep_nelec = [0, 0, 0, 0, 1, 1, 1] + Roothaan | alpha | beta + Highest 2-occ = -0.948689175692887 | -1.15386876130424 | -0.743509590081506 + Lowest 0-occ = 0.150848955246675 | 0.139303534510315 | 0.162394375983043 + 1-occ = -0.181938728055289 | -0.567555416251452 | 0.203677960140908 + 1-occ = -0.181938728055289 | -0.567555416251453 | 0.203677960140908 + 1-occ = -0.181938728055289 | -0.567555416251453 | 0.203677960140908 + Roothaan mo_energy = +[-15.63729143 -0.94868918 0.15084896 0.68435191 0.68435191 + 1.34823959 2.47016471 2.47016471 0.68435191 2.47016471 + 0.68435191 2.47016471 0.68435191 2.47016471 -0.18193873 + 0.16662253 1.10649636 -0.18193873 0.16662253 1.10649636 + -0.18193873 0.16662253 1.10649636] + alpha mo_energy = +[-15.68003218 -1.15386876 0.13930353 0.65120532 0.65120532 + 1.29440463 2.38262743 2.38262743 0.65120532 2.38262743 + 0.65120532 2.38262743 0.65120532 2.38262743 -0.56755542 + 0.15646201 1.03105766 -0.56755542 0.15646201 1.03105766 + -0.56755542 0.15646201 1.03105766] + beta mo_energy = +[-15.59455068 -0.74350959 0.16239438 0.71749849 0.71749849 + 1.40207455 2.55770199 2.55770199 0.71749849 2.55770199 + 0.71749849 2.55770199 0.71749849 2.55770199 0.20367796 + 0.17678304 1.18193507 0.20367796 0.17678304 1.18193507 + 0.20367796 0.17678304 1.18193507] +E1 = -73.90511399409888 Ecoul = 19.515243265012565 +cycle= 63 E= -54.3898707290863 delta_E= -3.55e-14 |g|= 1e-14 |ddm|= 7.44e-15 + CPU time for cycle= 63 5.17 sec, wall time 0.81 sec +diis-norm(errvec)=1.74898e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +HOMO (B1u) = -0.181938728055282 LUMO (Ag) = 0.150848955246677 +double occ irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +single occ irrep_nelec = [0, 0, 0, 0, 1, 1, 1] + Roothaan | alpha | beta + Highest 2-occ = -0.948689175692881 | -1.15386876130424 | -0.74350959008151 + Lowest 0-occ = 0.150848955246677 | 0.139303534510315 | 0.162394375983043 + 1-occ = -0.181938728055282 | -0.567555416251455 | 0.203677960140903 + 1-occ = -0.181938728055282 | -0.567555416251455 | 0.203677960140903 + 1-occ = -0.181938728055282 | -0.567555416251455 | 0.203677960140903 + Roothaan mo_energy = +[-15.63729143 -0.94868918 0.15084896 0.68435191 0.68435191 + 1.34823959 2.47016471 2.47016471 0.68435191 2.47016471 + 0.68435191 2.47016471 0.68435191 2.47016471 -0.18193873 + 0.16662253 1.10649636 -0.18193873 0.16662253 1.10649636 + -0.18193873 0.16662253 1.10649636] + alpha mo_energy = +[-15.68003218 -1.15386876 0.13930353 0.65120532 0.65120532 + 1.29440463 2.38262743 2.38262743 0.65120532 2.38262743 + 0.65120532 2.38262743 0.65120532 2.38262743 -0.56755542 + 0.15646201 1.03105766 -0.56755542 0.15646201 1.03105766 + -0.56755542 0.15646201 1.03105766] + beta mo_energy = +[-15.59455068 -0.74350959 0.16239438 0.71749849 0.71749849 + 1.40207455 2.55770199 2.55770199 0.71749849 2.55770199 + 0.71749849 2.55770199 0.71749849 2.55770199 0.20367796 + 0.17678304 1.18193507 0.20367796 0.17678304 1.18193507 + 0.20367796 0.17678304 1.18193507] +E1 = -73.90511399409883 Ecoul = 19.51524326501254 +cycle= 64 E= -54.3898707290863 delta_E= 3.55e-14 |g|= 9.38e-15 |ddm|= 7.08e-15 + CPU time for cycle= 64 4.68 sec, wall time 0.80 sec +diis-norm(errvec)=1.75112e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +HOMO (B1u) = -0.181938728055277 LUMO (Ag) = 0.150848955246677 +double occ irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +single occ irrep_nelec = [0, 0, 0, 0, 1, 1, 1] + Roothaan | alpha | beta + Highest 2-occ = -0.948689175692877 | -1.15386876130424 | -0.743509590081513 + Lowest 0-occ = 0.150848955246677 | 0.139303534510312 | 0.162394375983041 + 1-occ = -0.181938728055277 | -0.567555416251456 | 0.203677960140899 + 1-occ = -0.181938728055277 | -0.567555416251457 | 0.203677960140899 + 1-occ = -0.181938728055277 | -0.567555416251456 | 0.203677960140898 + Roothaan mo_energy = +[-15.63729143 -0.94868918 0.15084896 0.68435191 0.68435191 + 1.34823959 2.47016471 2.47016471 0.68435191 2.47016471 + 0.68435191 2.47016471 0.68435191 2.47016471 -0.18193873 + 0.16662253 1.10649636 -0.18193873 0.16662253 1.10649636 + -0.18193873 0.16662253 1.10649636] + alpha mo_energy = +[-15.68003218 -1.15386876 0.13930353 0.65120532 0.65120532 + 1.29440463 2.38262743 2.38262743 0.65120532 2.38262743 + 0.65120532 2.38262743 0.65120532 2.38262743 -0.56755542 + 0.15646201 1.03105766 -0.56755542 0.15646201 1.03105766 + -0.56755542 0.15646201 1.03105766] + beta mo_energy = +[-15.59455068 -0.74350959 0.16239438 0.71749849 0.71749849 + 1.40207455 2.55770199 2.55770199 0.71749849 2.55770199 + 0.71749849 2.55770199 0.71749849 2.55770199 0.20367796 + 0.17678304 1.18193507 0.20367796 0.17678304 1.18193507 + 0.20367796 0.17678304 1.18193507] +E1 = -73.9051139940988 Ecoul = 19.515243265012508 +cycle= 65 E= -54.3898707290863 delta_E= -7.11e-15 |g|= 1.08e-14 |ddm|= 5e-15 + CPU time for cycle= 65 4.88 sec, wall time 0.80 sec +diis-norm(errvec)=2.91766e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +HOMO (B1u) = -0.181938728055275 LUMO (Ag) = 0.150848955246678 +double occ irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +single occ irrep_nelec = [0, 0, 0, 0, 1, 1, 1] + Roothaan | alpha | beta + Highest 2-occ = -0.948689175692876 | -1.15386876130425 | -0.743509590081517 + Lowest 0-occ = 0.150848955246678 | 0.139303534510311 | 0.162394375983039 + 1-occ = -0.181938728055275 | -0.567555416251459 | 0.203677960140894 + 1-occ = -0.181938728055275 | -0.567555416251458 | 0.203677960140895 + 1-occ = -0.181938728055275 | -0.567555416251458 | 0.203677960140895 + Roothaan mo_energy = +[-15.63729143 -0.94868918 0.15084896 0.68435191 0.68435191 + 1.34823959 2.47016471 2.47016471 0.68435191 2.47016471 + 0.68435191 2.47016471 0.68435191 2.47016471 -0.18193873 + 0.16662253 1.10649636 -0.18193873 0.16662253 1.10649636 + -0.18193873 0.16662253 1.10649636] + alpha mo_energy = +[-15.68003218 -1.15386876 0.13930353 0.65120532 0.65120532 + 1.29440463 2.38262743 2.38262743 0.65120532 2.38262743 + 0.65120532 2.38262743 0.65120532 2.38262743 -0.56755542 + 0.15646201 1.03105766 -0.56755542 0.15646201 1.03105766 + -0.56755542 0.15646201 1.03105766] + beta mo_energy = +[-15.59455068 -0.74350959 0.16239438 0.71749849 0.71749849 + 1.40207455 2.55770199 2.55770199 0.71749849 2.55770199 + 0.71749849 2.55770199 0.71749849 2.55770199 0.20367796 + 0.17678304 1.18193507 0.20367796 0.17678304 1.18193507 + 0.20367796 0.17678304 1.18193507] +E1 = -73.9051139940988 Ecoul = 19.5152432650125 +cycle= 66 E= -54.3898707290863 delta_E= -7.11e-15 |g|= 6.14e-15 |ddm|= 2.66e-15 + CPU time for cycle= 66 4.61 sec, wall time 0.80 sec +diis-norm(errvec)=1.11338e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +HOMO (B2u) = -0.181938728055275 LUMO (Ag) = 0.150848955246677 +double occ irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +single occ irrep_nelec = [0, 0, 0, 0, 1, 1, 1] + Roothaan | alpha | beta + Highest 2-occ = -0.948689175692875 | -1.15386876130425 | -0.743509590081518 + Lowest 0-occ = 0.150848955246677 | 0.139303534510313 | 0.162394375983041 + 1-occ = -0.181938728055275 | -0.567555416251459 | 0.203677960140893 + 1-occ = -0.181938728055275 | -0.567555416251459 | 0.203677960140894 + 1-occ = -0.181938728055275 | -0.567555416251458 | 0.203677960140894 + Roothaan mo_energy = +[-15.63729143 -0.94868918 0.15084896 0.68435191 0.68435191 + 1.34823959 2.47016471 2.47016471 0.68435191 2.47016471 + 0.68435191 2.47016471 0.68435191 2.47016471 -0.18193873 + 0.16662253 1.10649636 -0.18193873 0.16662253 1.10649636 + -0.18193873 0.16662253 1.10649636] + alpha mo_energy = +[-15.68003218 -1.15386876 0.13930353 0.65120532 0.65120532 + 1.29440463 2.38262743 2.38262743 0.65120532 2.38262743 + 0.65120532 2.38262743 0.65120532 2.38262743 -0.56755542 + 0.15646201 1.03105766 -0.56755542 0.15646201 1.03105766 + -0.56755542 0.15646201 1.03105766] + beta mo_energy = +[-15.59455068 -0.74350959 0.16239438 0.71749849 0.71749849 + 1.40207455 2.55770199 2.55770199 0.71749849 2.55770199 + 0.71749849 2.55770199 0.71749849 2.55770199 0.20367796 + 0.17678304 1.18193507 0.20367796 0.17678304 1.18193507 + 0.20367796 0.17678304 1.18193507] +E1 = -73.90511399409883 Ecoul = 19.51524326501251 +cycle= 67 E= -54.3898707290863 delta_E= -1.42e-14 |g|= 7.29e-15 |ddm|= 1.44e-15 + CPU time for cycle= 67 4.80 sec, wall time 0.80 sec +diis-norm(errvec)=1.68213e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +HOMO (B2u) = -0.181938728055276 LUMO (Ag) = 0.150848955246678 +double occ irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +single occ irrep_nelec = [0, 0, 0, 0, 1, 1, 1] + Roothaan | alpha | beta + Highest 2-occ = -0.948689175692876 | -1.15386876130425 | -0.743509590081518 + Lowest 0-occ = 0.150848955246678 | 0.139303534510315 | 0.162394375983042 + 1-occ = -0.181938728055276 | -0.567555416251458 | 0.203677960140895 + 1-occ = -0.181938728055276 | -0.567555416251457 | 0.203677960140896 + 1-occ = -0.181938728055276 | -0.567555416251458 | 0.203677960140895 + Roothaan mo_energy = +[-15.63729143 -0.94868918 0.15084896 0.68435191 0.68435191 + 1.34823959 2.47016471 2.47016471 0.68435191 2.47016471 + 0.68435191 2.47016471 0.68435191 2.47016471 -0.18193873 + 0.16662253 1.10649636 -0.18193873 0.16662253 1.10649636 + -0.18193873 0.16662253 1.10649636] + alpha mo_energy = +[-15.68003218 -1.15386876 0.13930353 0.65120532 0.65120532 + 1.29440463 2.38262743 2.38262743 0.65120532 2.38262743 + 0.65120532 2.38262743 0.65120532 2.38262743 -0.56755542 + 0.15646201 1.03105766 -0.56755542 0.15646201 1.03105766 + -0.56755542 0.15646201 1.03105766] + beta mo_energy = +[-15.59455068 -0.74350959 0.16239438 0.71749849 0.71749849 + 1.40207455 2.55770199 2.55770199 0.71749849 2.55770199 + 0.71749849 2.55770199 0.71749849 2.55770199 0.20367796 + 0.17678304 1.18193507 0.20367796 0.17678304 1.18193507 + 0.20367796 0.17678304 1.18193507] +E1 = -73.9051139940988 Ecoul = 19.515243265012508 +cycle= 68 E= -54.3898707290863 delta_E= 2.13e-14 |g|= 1.03e-14 |ddm|= 4.44e-15 + CPU time for cycle= 68 4.69 sec, wall time 0.80 sec +diis-norm(errvec)=9.6461e-15 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +HOMO (B3u) = -0.181938728055278 LUMO (Ag) = 0.150848955246677 +double occ irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +single occ irrep_nelec = [0, 0, 0, 0, 1, 1, 1] + Roothaan | alpha | beta + Highest 2-occ = -0.948689175692877 | -1.15386876130425 | -0.743509590081517 + Lowest 0-occ = 0.150848955246677 | 0.139303534510313 | 0.162394375983041 + 1-occ = -0.181938728055278 | -0.567555416251458 | 0.203677960140895 + 1-occ = -0.181938728055278 | -0.567555416251459 | 0.203677960140894 + 1-occ = -0.181938728055278 | -0.567555416251458 | 0.203677960140895 + Roothaan mo_energy = +[-15.63729143 -0.94868918 0.15084896 0.68435191 0.68435191 + 1.34823959 2.47016471 2.47016471 0.68435191 2.47016471 + 0.68435191 2.47016471 0.68435191 2.47016471 -0.18193873 + 0.16662253 1.10649636 -0.18193873 0.16662253 1.10649636 + -0.18193873 0.16662253 1.10649636] + alpha mo_energy = +[-15.68003218 -1.15386876 0.13930353 0.65120532 0.65120532 + 1.29440463 2.38262743 2.38262743 0.65120532 2.38262743 + 0.65120532 2.38262743 0.65120532 2.38262743 -0.56755542 + 0.15646201 1.03105766 -0.56755542 0.15646201 1.03105766 + -0.56755542 0.15646201 1.03105766] + beta mo_energy = +[-15.59455068 -0.74350959 0.16239438 0.71749849 0.71749849 + 1.40207455 2.55770199 2.55770199 0.71749849 2.55770199 + 0.71749849 2.55770199 0.71749849 2.55770199 0.20367796 + 0.17678304 1.18193507 0.20367796 0.17678304 1.18193507 + 0.20367796 0.17678304 1.18193507] +E1 = -73.90511399409884 Ecoul = 19.515243265012515 +cycle= 69 E= -54.3898707290863 delta_E= -3.55e-14 |g|= 2.21e-14 |ddm|= 3.3e-15 + CPU time for cycle= 69 4.58 sec, wall time 0.71 sec +diis-norm(errvec)=2.53685e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +HOMO (B3u) = -0.181938728055279 LUMO (Ag) = 0.150848955246677 +double occ irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +single occ irrep_nelec = [0, 0, 0, 0, 1, 1, 1] + Roothaan | alpha | beta + Highest 2-occ = -0.948689175692879 | -1.15386876130425 | -0.743509590081516 + Lowest 0-occ = 0.150848955246677 | 0.139303534510312 | 0.162394375983041 + 1-occ = -0.181938728055279 | -0.567555416251459 | 0.203677960140895 + 1-occ = -0.181938728055279 | -0.567555416251459 | 0.203677960140895 + 1-occ = -0.181938728055279 | -0.567555416251458 | 0.203677960140896 + Roothaan mo_energy = +[-15.63729143 -0.94868918 0.15084896 0.68435191 0.68435191 + 1.34823959 2.47016471 2.47016471 0.68435191 2.47016471 + 0.68435191 2.47016471 0.68435191 2.47016471 -0.18193873 + 0.16662253 1.10649636 -0.18193873 0.16662253 1.10649636 + -0.18193873 0.16662253 1.10649636] + alpha mo_energy = +[-15.68003218 -1.15386876 0.13930353 0.65120532 0.65120532 + 1.29440463 2.38262743 2.38262743 0.65120532 2.38262743 + 0.65120532 2.38262743 0.65120532 2.38262743 -0.56755542 + 0.15646201 1.03105766 -0.56755542 0.15646201 1.03105766 + -0.56755542 0.15646201 1.03105766] + beta mo_energy = +[-15.59455068 -0.74350959 0.16239438 0.71749849 0.71749849 + 1.40207455 2.55770199 2.55770199 0.71749849 2.55770199 + 0.71749849 2.55770199 0.71749849 2.55770199 0.20367796 + 0.17678304 1.18193507 0.20367796 0.17678304 1.18193507 + 0.20367796 0.17678304 1.18193507] +E1 = -73.90511399409883 Ecoul = 19.515243265012536 +cycle= 70 E= -54.3898707290863 delta_E= 3.55e-14 |g|= 4.64e-15 |ddm|= 6.66e-15 + CPU time for cycle= 70 4.77 sec, wall time 0.80 sec +diis-norm(errvec)=1.02469e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +HOMO (B3u) = -0.18193872805528 LUMO (Ag) = 0.150848955246677 +double occ irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +single occ irrep_nelec = [0, 0, 0, 0, 1, 1, 1] + Roothaan | alpha | beta + Highest 2-occ = -0.948689175692879 | -1.15386876130424 | -0.743509590081513 + Lowest 0-occ = 0.150848955246677 | 0.139303534510314 | 0.162394375983042 + 1-occ = -0.18193872805528 | -0.567555416251456 | 0.203677960140897 + 1-occ = -0.18193872805528 | -0.567555416251457 | 0.203677960140897 + 1-occ = -0.18193872805528 | -0.567555416251457 | 0.203677960140898 + Roothaan mo_energy = +[-15.63729143 -0.94868918 0.15084896 0.68435191 0.68435191 + 1.34823959 2.47016471 2.47016471 0.68435191 2.47016471 + 0.68435191 2.47016471 0.68435191 2.47016471 -0.18193873 + 0.16662253 1.10649636 -0.18193873 0.16662253 1.10649636 + -0.18193873 0.16662253 1.10649636] + alpha mo_energy = +[-15.68003218 -1.15386876 0.13930353 0.65120532 0.65120532 + 1.29440463 2.38262743 2.38262743 0.65120532 2.38262743 + 0.65120532 2.38262743 0.65120532 2.38262743 -0.56755542 + 0.15646201 1.03105766 -0.56755542 0.15646201 1.03105766 + -0.56755542 0.15646201 1.03105766] + beta mo_energy = +[-15.59455068 -0.74350959 0.16239438 0.71749849 0.71749849 + 1.40207455 2.55770199 2.55770199 0.71749849 2.55770199 + 0.71749849 2.55770199 0.71749849 2.55770199 0.20367796 + 0.17678304 1.18193507 0.20367796 0.17678304 1.18193507 + 0.20367796 0.17678304 1.18193507] +E1 = -73.9051139940988 Ecoul = 19.51524326501252 +cycle= 71 E= -54.3898707290863 delta_E= 7.11e-15 |g|= 8.46e-15 |ddm|= 1.14e-15 + CPU time for cycle= 71 4.78 sec, wall time 0.80 sec +diis-norm(errvec)=1.08403e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +HOMO (B3u) = -0.181938728055281 LUMO (Ag) = 0.150848955246677 +double occ irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +single occ irrep_nelec = [0, 0, 0, 0, 1, 1, 1] + Roothaan | alpha | beta + Highest 2-occ = -0.948689175692881 | -1.15386876130424 | -0.743509590081516 + Lowest 0-occ = 0.150848955246677 | 0.139303534510312 | 0.16239437598304 + 1-occ = -0.181938728055281 | -0.567555416251459 | 0.203677960140896 + 1-occ = -0.181938728055281 | -0.56755541625146 | 0.203677960140896 + 1-occ = -0.181938728055281 | -0.567555416251459 | 0.203677960140897 + Roothaan mo_energy = +[-15.63729143 -0.94868918 0.15084896 0.68435191 0.68435191 + 1.34823959 2.47016471 2.47016471 0.68435191 2.47016471 + 0.68435191 2.47016471 0.68435191 2.47016471 -0.18193873 + 0.16662253 1.10649636 -0.18193873 0.16662253 1.10649636 + -0.18193873 0.16662253 1.10649636] + alpha mo_energy = +[-15.68003218 -1.15386876 0.13930353 0.65120532 0.65120532 + 1.29440463 2.38262743 2.38262743 0.65120532 2.38262743 + 0.65120532 2.38262743 0.65120532 2.38262743 -0.56755542 + 0.15646201 1.03105766 -0.56755542 0.15646201 1.03105766 + -0.56755542 0.15646201 1.03105766] + beta mo_energy = +[-15.59455068 -0.74350959 0.16239438 0.71749849 0.71749849 + 1.40207455 2.55770199 2.55770199 0.71749849 2.55770199 + 0.71749849 2.55770199 0.71749849 2.55770199 0.20367796 + 0.17678304 1.18193507 0.20367796 0.17678304 1.18193507 + 0.20367796 0.17678304 1.18193507] +E1 = -73.90511399409881 Ecoul = 19.51524326501253 +cycle= 72 E= -54.3898707290863 delta_E= 0 |g|= 1.2e-14 |ddm|= 4.88e-15 + CPU time for cycle= 72 4.92 sec, wall time 0.81 sec +diis-norm(errvec)=1.13479e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +HOMO (B3u) = -0.181938728055281 LUMO (Ag) = 0.150848955246677 +double occ irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +single occ irrep_nelec = [0, 0, 0, 0, 1, 1, 1] + Roothaan | alpha | beta + Highest 2-occ = -0.948689175692881 | -1.15386876130425 | -0.743509590081515 + Lowest 0-occ = 0.150848955246677 | 0.139303534510311 | 0.162394375983039 + 1-occ = -0.181938728055282 | -0.567555416251457 | 0.203677960140898 + 1-occ = -0.181938728055281 | -0.567555416251457 | 0.203677960140898 + 1-occ = -0.181938728055281 | -0.567555416251456 | 0.203677960140899 + Roothaan mo_energy = +[-15.63729143 -0.94868918 0.15084896 0.68435191 0.68435191 + 1.34823959 2.47016471 2.47016471 0.68435191 2.47016471 + 0.68435191 2.47016471 0.68435191 2.47016471 -0.18193873 + 0.16662253 1.10649636 -0.18193873 0.16662253 1.10649636 + -0.18193873 0.16662253 1.10649636] + alpha mo_energy = +[-15.68003218 -1.15386876 0.13930353 0.65120532 0.65120532 + 1.29440463 2.38262743 2.38262743 0.65120532 2.38262743 + 0.65120532 2.38262743 0.65120532 2.38262743 -0.56755542 + 0.15646201 1.03105766 -0.56755542 0.15646201 1.03105766 + -0.56755542 0.15646201 1.03105766] + beta mo_energy = +[-15.59455068 -0.74350959 0.16239438 0.71749849 0.71749849 + 1.40207455 2.55770199 2.55770199 0.71749849 2.55770199 + 0.71749849 2.55770199 0.71749849 2.55770199 0.20367796 + 0.17678304 1.18193507 0.20367796 0.17678304 1.18193507 + 0.20367796 0.17678304 1.18193507] +E1 = -73.90511399409883 Ecoul = 19.515243265012522 +cycle= 73 E= -54.3898707290863 delta_E= -2.13e-14 |g|= 6.71e-15 |ddm|= 1.33e-15 + CPU time for cycle= 73 4.69 sec, wall time 0.80 sec +diis-norm(errvec)=4.59959e-15 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +HOMO (B3u) = -0.181938728055281 LUMO (Ag) = 0.150848955246677 +double occ irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +single occ irrep_nelec = [0, 0, 0, 0, 1, 1, 1] + Roothaan | alpha | beta + Highest 2-occ = -0.94868917569288 | -1.15386876130425 | -0.743509590081515 + Lowest 0-occ = 0.150848955246677 | 0.139303534510312 | 0.16239437598304 + 1-occ = -0.181938728055281 | -0.567555416251459 | 0.203677960140898 + 1-occ = -0.181938728055281 | -0.567555416251456 | 0.203677960140898 + 1-occ = -0.181938728055281 | -0.567555416251456 | 0.203677960140898 + Roothaan mo_energy = +[-15.63729143 -0.94868918 0.15084896 0.68435191 0.68435191 + 1.34823959 2.47016471 2.47016471 0.68435191 2.47016471 + 0.68435191 2.47016471 0.68435191 2.47016471 -0.18193873 + 0.16662253 1.10649636 -0.18193873 0.16662253 1.10649636 + -0.18193873 0.16662253 1.10649636] + alpha mo_energy = +[-15.68003218 -1.15386876 0.13930353 0.65120532 0.65120532 + 1.29440463 2.38262743 2.38262743 0.65120532 2.38262743 + 0.65120532 2.38262743 0.65120532 2.38262743 -0.56755542 + 0.15646201 1.03105766 -0.56755542 0.15646201 1.03105766 + -0.56755542 0.15646201 1.03105766] + beta mo_energy = +[-15.59455068 -0.74350959 0.16239438 0.71749849 0.71749849 + 1.40207455 2.55770199 2.55770199 0.71749849 2.55770199 + 0.71749849 2.55770199 0.71749849 2.55770199 0.20367796 + 0.17678304 1.18193507 0.20367796 0.17678304 1.18193507 + 0.20367796 0.17678304 1.18193507] +E1 = -73.90511399409881 Ecoul = 19.515243265012526 +cycle= 74 E= -54.3898707290863 delta_E= 2.13e-14 |g|= 9.59e-15 |ddm|= 1.78e-15 + CPU time for cycle= 74 4.58 sec, wall time 0.79 sec +diis-norm(errvec)=1.84413e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +HOMO (B3u) = -0.18193872805528 LUMO (Ag) = 0.150848955246677 +double occ irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +single occ irrep_nelec = [0, 0, 0, 0, 1, 1, 1] + Roothaan | alpha | beta + Highest 2-occ = -0.94868917569288 | -1.15386876130424 | -0.743509590081513 + Lowest 0-occ = 0.150848955246677 | 0.139303534510313 | 0.16239437598304 + 1-occ = -0.181938728055281 | -0.567555416251457 | 0.203677960140898 + 1-occ = -0.181938728055281 | -0.567555416251456 | 0.203677960140898 + 1-occ = -0.18193872805528 | -0.567555416251457 | 0.203677960140898 + Roothaan mo_energy = +[-15.63729143 -0.94868918 0.15084896 0.68435191 0.68435191 + 1.34823959 2.47016471 2.47016471 0.68435191 2.47016471 + 0.68435191 2.47016471 0.68435191 2.47016471 -0.18193873 + 0.16662253 1.10649636 -0.18193873 0.16662253 1.10649636 + -0.18193873 0.16662253 1.10649636] + alpha mo_energy = +[-15.68003218 -1.15386876 0.13930353 0.65120532 0.65120532 + 1.29440463 2.38262743 2.38262743 0.65120532 2.38262743 + 0.65120532 2.38262743 0.65120532 2.38262743 -0.56755542 + 0.15646201 1.03105766 -0.56755542 0.15646201 1.03105766 + -0.56755542 0.15646201 1.03105766] + beta mo_energy = +[-15.59455068 -0.74350959 0.16239438 0.71749849 0.71749849 + 1.40207455 2.55770199 2.55770199 0.71749849 2.55770199 + 0.71749849 2.55770199 0.71749849 2.55770199 0.20367796 + 0.17678304 1.18193507 0.20367796 0.17678304 1.18193507 + 0.20367796 0.17678304 1.18193507] +E1 = -73.9051139940988 Ecoul = 19.515243265012526 +cycle= 75 E= -54.3898707290863 delta_E= 1.42e-14 |g|= 6.78e-15 |ddm|= 9.23e-16 + CPU time for cycle= 75 4.68 sec, wall time 0.80 sec +diis-norm(errvec)=1.83658e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +HOMO (B3u) = -0.18193872805528 LUMO (Ag) = 0.150848955246677 +double occ irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +single occ irrep_nelec = [0, 0, 0, 0, 1, 1, 1] + Roothaan | alpha | beta + Highest 2-occ = -0.94868917569288 | -1.15386876130425 | -0.743509590081515 + Lowest 0-occ = 0.150848955246677 | 0.139303534510312 | 0.162394375983041 + 1-occ = -0.18193872805528 | -0.567555416251457 | 0.203677960140898 + 1-occ = -0.18193872805528 | -0.567555416251456 | 0.203677960140898 + 1-occ = -0.18193872805528 | -0.567555416251456 | 0.203677960140898 + Roothaan mo_energy = +[-15.63729143 -0.94868918 0.15084896 0.68435191 0.68435191 + 1.34823959 2.47016471 2.47016471 0.68435191 2.47016471 + 0.68435191 2.47016471 0.68435191 2.47016471 -0.18193873 + 0.16662253 1.10649636 -0.18193873 0.16662253 1.10649636 + -0.18193873 0.16662253 1.10649636] + alpha mo_energy = +[-15.68003218 -1.15386876 0.13930353 0.65120532 0.65120532 + 1.29440463 2.38262743 2.38262743 0.65120532 2.38262743 + 0.65120532 2.38262743 0.65120532 2.38262743 -0.56755542 + 0.15646201 1.03105766 -0.56755542 0.15646201 1.03105766 + -0.56755542 0.15646201 1.03105766] + beta mo_energy = +[-15.59455068 -0.74350959 0.16239438 0.71749849 0.71749849 + 1.40207455 2.55770199 2.55770199 0.71749849 2.55770199 + 0.71749849 2.55770199 0.71749849 2.55770199 0.20367796 + 0.17678304 1.18193507 0.20367796 0.17678304 1.18193507 + 0.20367796 0.17678304 1.18193507] +E1 = -73.9051139940988 Ecoul = 19.51524326501253 +cycle= 76 E= -54.3898707290863 delta_E= 0 |g|= 7e-15 |ddm|= 1.78e-15 + CPU time for cycle= 76 4.75 sec, wall time 0.80 sec +diis-norm(errvec)=1.9222e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +HOMO (B3u) = -0.18193872805528 LUMO (Ag) = 0.150848955246676 +double occ irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +single occ irrep_nelec = [0, 0, 0, 0, 1, 1, 1] + Roothaan | alpha | beta + Highest 2-occ = -0.94868917569288 | -1.15386876130425 | -0.743509590081515 + Lowest 0-occ = 0.150848955246676 | 0.139303534510311 | 0.162394375983039 + 1-occ = -0.18193872805528 | -0.567555416251458 | 0.203677960140898 + 1-occ = -0.18193872805528 | -0.567555416251457 | 0.203677960140897 + 1-occ = -0.18193872805528 | -0.567555416251457 | 0.203677960140897 + Roothaan mo_energy = +[-15.63729143 -0.94868918 0.15084896 0.68435191 0.68435191 + 1.34823959 2.47016471 2.47016471 0.68435191 2.47016471 + 0.68435191 2.47016471 0.68435191 2.47016471 -0.18193873 + 0.16662253 1.10649636 -0.18193873 0.16662253 1.10649636 + -0.18193873 0.16662253 1.10649636] + alpha mo_energy = +[-15.68003218 -1.15386876 0.13930353 0.65120532 0.65120532 + 1.29440463 2.38262743 2.38262743 0.65120532 2.38262743 + 0.65120532 2.38262743 0.65120532 2.38262743 -0.56755542 + 0.15646201 1.03105766 -0.56755542 0.15646201 1.03105766 + -0.56755542 0.15646201 1.03105766] + beta mo_energy = +[-15.59455068 -0.74350959 0.16239438 0.71749849 0.71749849 + 1.40207455 2.55770199 2.55770199 0.71749849 2.55770199 + 0.71749849 2.55770199 0.71749849 2.55770199 0.20367796 + 0.17678304 1.18193507 0.20367796 0.17678304 1.18193507 + 0.20367796 0.17678304 1.18193507] +E1 = -73.90511399409883 Ecoul = 19.51524326501254 +cycle= 77 E= -54.3898707290863 delta_E= -1.42e-14 |g|= 7.18e-15 |ddm|= 1.33e-15 + CPU time for cycle= 77 4.47 sec, wall time 0.70 sec +diis-norm(errvec)=1.74713e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +HOMO (B3u) = -0.181938728055279 LUMO (Ag) = 0.150848955246677 +double occ irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +single occ irrep_nelec = [0, 0, 0, 0, 1, 1, 1] + Roothaan | alpha | beta + Highest 2-occ = -0.948689175692879 | -1.15386876130424 | -0.743509590081513 + Lowest 0-occ = 0.150848955246677 | 0.139303534510314 | 0.162394375983042 + 1-occ = -0.18193872805528 | -0.567555416251457 | 0.203677960140898 + 1-occ = -0.18193872805528 | -0.567555416251457 | 0.203677960140898 + 1-occ = -0.181938728055279 | -0.567555416251457 | 0.203677960140899 + Roothaan mo_energy = +[-15.63729143 -0.94868918 0.15084896 0.68435191 0.68435191 + 1.34823959 2.47016471 2.47016471 0.68435191 2.47016471 + 0.68435191 2.47016471 0.68435191 2.47016471 -0.18193873 + 0.16662253 1.10649636 -0.18193873 0.16662253 1.10649636 + -0.18193873 0.16662253 1.10649636] + alpha mo_energy = +[-15.68003218 -1.15386876 0.13930353 0.65120532 0.65120532 + 1.29440463 2.38262743 2.38262743 0.65120532 2.38262743 + 0.65120532 2.38262743 0.65120532 2.38262743 -0.56755542 + 0.15646201 1.03105766 -0.56755542 0.15646201 1.03105766 + -0.56755542 0.15646201 1.03105766] + beta mo_energy = +[-15.59455068 -0.74350959 0.16239438 0.71749849 0.71749849 + 1.40207455 2.55770199 2.55770199 0.71749849 2.55770199 + 0.71749849 2.55770199 0.71749849 2.55770199 0.20367796 + 0.17678304 1.18193507 0.20367796 0.17678304 1.18193507 + 0.20367796 0.17678304 1.18193507] +E1 = -73.9051139940988 Ecoul = 19.515243265012526 +cycle= 78 E= -54.3898707290863 delta_E= 1.42e-14 |g|= 1.02e-14 |ddm|= 3.11e-15 + CPU time for cycle= 78 4.88 sec, wall time 0.80 sec +diis-norm(errvec)=1.81109e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +HOMO (B3u) = -0.18193872805528 LUMO (Ag) = 0.150848955246676 +double occ irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +single occ irrep_nelec = [0, 0, 0, 0, 1, 1, 1] + Roothaan | alpha | beta + Highest 2-occ = -0.948689175692879 | -1.15386876130424 | -0.743509590081513 + Lowest 0-occ = 0.150848955246676 | 0.139303534510312 | 0.162394375983041 + 1-occ = -0.18193872805528 | -0.567555416251458 | 0.203677960140897 + 1-occ = -0.18193872805528 | -0.567555416251459 | 0.203677960140897 + 1-occ = -0.18193872805528 | -0.567555416251458 | 0.203677960140896 + Roothaan mo_energy = +[-15.63729143 -0.94868918 0.15084896 0.68435191 0.68435191 + 1.34823959 2.47016471 2.47016471 0.68435191 2.47016471 + 0.68435191 2.47016471 0.68435191 2.47016471 -0.18193873 + 0.16662253 1.10649636 -0.18193873 0.16662253 1.10649636 + -0.18193873 0.16662253 1.10649636] + alpha mo_energy = +[-15.68003218 -1.15386876 0.13930353 0.65120532 0.65120532 + 1.29440463 2.38262743 2.38262743 0.65120532 2.38262743 + 0.65120532 2.38262743 0.65120532 2.38262743 -0.56755542 + 0.15646201 1.03105766 -0.56755542 0.15646201 1.03105766 + -0.56755542 0.15646201 1.03105766] + beta mo_energy = +[-15.59455068 -0.74350959 0.16239438 0.71749849 0.71749849 + 1.40207455 2.55770199 2.55770199 0.71749849 2.55770199 + 0.71749849 2.55770199 0.71749849 2.55770199 0.20367796 + 0.17678304 1.18193507 0.20367796 0.17678304 1.18193507 + 0.20367796 0.17678304 1.18193507] +E1 = -73.90511399409883 Ecoul = 19.515243265012526 +cycle= 79 E= -54.3898707290863 delta_E= -2.84e-14 |g|= 1.21e-14 |ddm|= 8.88e-16 + CPU time for cycle= 79 4.94 sec, wall time 0.81 sec +diis-norm(errvec)=2.2698e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +HOMO (B3u) = -0.18193872805528 LUMO (Ag) = 0.150848955246675 +double occ irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +single occ irrep_nelec = [0, 0, 0, 0, 1, 1, 1] + Roothaan | alpha | beta + Highest 2-occ = -0.948689175692879 | -1.15386876130424 | -0.743509590081514 + Lowest 0-occ = 0.150848955246675 | 0.139303534510314 | 0.16239437598304 + 1-occ = -0.18193872805528 | -0.567555416251458 | 0.203677960140897 + 1-occ = -0.18193872805528 | -0.567555416251458 | 0.203677960140896 + 1-occ = -0.18193872805528 | -0.567555416251458 | 0.203677960140896 + Roothaan mo_energy = +[-15.63729143 -0.94868918 0.15084896 0.68435191 0.68435191 + 1.34823959 2.47016471 2.47016471 0.68435191 2.47016471 + 0.68435191 2.47016471 0.68435191 2.47016471 -0.18193873 + 0.16662253 1.10649636 -0.18193873 0.16662253 1.10649636 + -0.18193873 0.16662253 1.10649636] + alpha mo_energy = +[-15.68003218 -1.15386876 0.13930353 0.65120532 0.65120532 + 1.29440463 2.38262743 2.38262743 0.65120532 2.38262743 + 0.65120532 2.38262743 0.65120532 2.38262743 -0.56755542 + 0.15646201 1.03105766 -0.56755542 0.15646201 1.03105766 + -0.56755542 0.15646201 1.03105766] + beta mo_energy = +[-15.59455068 -0.74350959 0.16239438 0.71749849 0.71749849 + 1.40207455 2.55770199 2.55770199 0.71749849 2.55770199 + 0.71749849 2.55770199 0.71749849 2.55770199 0.20367796 + 0.17678304 1.18193507 0.20367796 0.17678304 1.18193507 + 0.20367796 0.17678304 1.18193507] +E1 = -73.9051139940988 Ecoul = 19.515243265012515 +cycle= 80 E= -54.3898707290863 delta_E= 1.42e-14 |g|= 2.79e-15 |ddm|= 4e-15 + CPU time for cycle= 80 4.75 sec, wall time 0.79 sec +diis-norm(errvec)=6.11154e-15 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +HOMO (B3u) = -0.18193872805528 LUMO (Ag) = 0.150848955246677 +double occ irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +single occ irrep_nelec = [0, 0, 0, 0, 1, 1, 1] + Roothaan | alpha | beta + Highest 2-occ = -0.948689175692879 | -1.15386876130424 | -0.743509590081516 + Lowest 0-occ = 0.150848955246677 | 0.139303534510311 | 0.162394375983039 + 1-occ = -0.18193872805528 | -0.56755541625146 | 0.203677960140896 + 1-occ = -0.18193872805528 | -0.567555416251459 | 0.203677960140896 + 1-occ = -0.18193872805528 | -0.567555416251459 | 0.203677960140895 + Roothaan mo_energy = +[-15.63729143 -0.94868918 0.15084896 0.68435191 0.68435191 + 1.34823959 2.47016471 2.47016471 0.68435191 2.47016471 + 0.68435191 2.47016471 0.68435191 2.47016471 -0.18193873 + 0.16662253 1.10649636 -0.18193873 0.16662253 1.10649636 + -0.18193873 0.16662253 1.10649636] + alpha mo_energy = +[-15.68003218 -1.15386876 0.13930353 0.65120532 0.65120532 + 1.29440463 2.38262743 2.38262743 0.65120532 2.38262743 + 0.65120532 2.38262743 0.65120532 2.38262743 -0.56755542 + 0.15646201 1.03105766 -0.56755542 0.15646201 1.03105766 + -0.56755542 0.15646201 1.03105766] + beta mo_energy = +[-15.59455068 -0.74350959 0.16239438 0.71749849 0.71749849 + 1.40207455 2.55770199 2.55770199 0.71749849 2.55770199 + 0.71749849 2.55770199 0.71749849 2.55770199 0.20367796 + 0.17678304 1.18193507 0.20367796 0.17678304 1.18193507 + 0.20367796 0.17678304 1.18193507] +E1 = -73.9051139940988 Ecoul = 19.515243265012522 +cycle= 81 E= -54.3898707290863 delta_E= 7.11e-15 |g|= 4.52e-15 |ddm|= 1.82e-15 + CPU time for cycle= 81 5.05 sec, wall time 0.89 sec +diis-norm(errvec)=7.73475e-15 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +HOMO (B3u) = -0.18193872805528 LUMO (Ag) = 0.150848955246676 +double occ irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +single occ irrep_nelec = [0, 0, 0, 0, 1, 1, 1] + Roothaan | alpha | beta + Highest 2-occ = -0.94868917569288 | -1.15386876130425 | -0.743509590081516 + Lowest 0-occ = 0.150848955246676 | 0.139303534510314 | 0.162394375983042 + 1-occ = -0.18193872805528 | -0.567555416251458 | 0.203677960140898 + 1-occ = -0.18193872805528 | -0.567555416251457 | 0.203677960140897 + 1-occ = -0.18193872805528 | -0.567555416251457 | 0.203677960140897 + Roothaan mo_energy = +[-15.63729143 -0.94868918 0.15084896 0.68435191 0.68435191 + 1.34823959 2.47016471 2.47016471 0.68435191 2.47016471 + 0.68435191 2.47016471 0.68435191 2.47016471 -0.18193873 + 0.16662253 1.10649636 -0.18193873 0.16662253 1.10649636 + -0.18193873 0.16662253 1.10649636] + alpha mo_energy = +[-15.68003218 -1.15386876 0.13930353 0.65120532 0.65120532 + 1.29440463 2.38262743 2.38262743 0.65120532 2.38262743 + 0.65120532 2.38262743 0.65120532 2.38262743 -0.56755542 + 0.15646201 1.03105766 -0.56755542 0.15646201 1.03105766 + -0.56755542 0.15646201 1.03105766] + beta mo_energy = +[-15.59455068 -0.74350959 0.16239438 0.71749849 0.71749849 + 1.40207455 2.55770199 2.55770199 0.71749849 2.55770199 + 0.71749849 2.55770199 0.71749849 2.55770199 0.20367796 + 0.17678304 1.18193507 0.20367796 0.17678304 1.18193507 + 0.20367796 0.17678304 1.18193507] +E1 = -73.9051139940988 Ecoul = 19.515243265012533 +cycle= 82 E= -54.3898707290863 delta_E= 7.11e-15 |g|= 1.04e-14 |ddm|= 3.55e-15 + CPU time for cycle= 82 4.53 sec, wall time 0.71 sec +diis-norm(errvec)=1.40216e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +HOMO (B2u) = -0.18193872805528 LUMO (Ag) = 0.150848955246677 +double occ irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +single occ irrep_nelec = [0, 0, 0, 0, 1, 1, 1] + Roothaan | alpha | beta + Highest 2-occ = -0.948689175692879 | -1.15386876130424 | -0.743509590081514 + Lowest 0-occ = 0.150848955246677 | 0.139303534510313 | 0.162394375983042 + 1-occ = -0.18193872805528 | -0.567555416251458 | 0.203677960140899 + 1-occ = -0.18193872805528 | -0.567555416251456 | 0.203677960140899 + 1-occ = -0.18193872805528 | -0.567555416251456 | 0.203677960140898 + Roothaan mo_energy = +[-15.63729143 -0.94868918 0.15084896 0.68435191 0.68435191 + 1.34823959 2.47016471 2.47016471 0.68435191 2.47016471 + 0.68435191 2.47016471 0.68435191 2.47016471 -0.18193873 + 0.16662253 1.10649636 -0.18193873 0.16662253 1.10649636 + -0.18193873 0.16662253 1.10649636] + alpha mo_energy = +[-15.68003218 -1.15386876 0.13930353 0.65120532 0.65120532 + 1.29440463 2.38262743 2.38262743 0.65120532 2.38262743 + 0.65120532 2.38262743 0.65120532 2.38262743 -0.56755542 + 0.15646201 1.03105766 -0.56755542 0.15646201 1.03105766 + -0.56755542 0.15646201 1.03105766] + beta mo_energy = +[-15.59455068 -0.74350959 0.16239438 0.71749849 0.71749849 + 1.40207455 2.55770199 2.55770199 0.71749849 2.55770199 + 0.71749849 2.55770199 0.71749849 2.55770199 0.20367796 + 0.17678304 1.18193507 0.20367796 0.17678304 1.18193507 + 0.20367796 0.17678304 1.18193507] +E1 = -73.90511399409878 Ecoul = 19.515243265012508 +cycle= 83 E= -54.3898707290863 delta_E= -7.11e-15 |g|= 6.71e-15 |ddm|= 1.74e-15 + CPU time for cycle= 83 4.65 sec, wall time 0.79 sec +diis-norm(errvec)=6.29348e-15 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +HOMO (B2u) = -0.18193872805528 LUMO (Ag) = 0.150848955246677 +double occ irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +single occ irrep_nelec = [0, 0, 0, 0, 1, 1, 1] + Roothaan | alpha | beta + Highest 2-occ = -0.948689175692879 | -1.15386876130425 | -0.743509590081517 + Lowest 0-occ = 0.150848955246677 | 0.139303534510311 | 0.162394375983039 + 1-occ = -0.181938728055281 | -0.567555416251459 | 0.203677960140897 + 1-occ = -0.18193872805528 | -0.567555416251458 | 0.203677960140896 + 1-occ = -0.18193872805528 | -0.567555416251458 | 0.203677960140896 + Roothaan mo_energy = +[-15.63729143 -0.94868918 0.15084896 0.68435191 0.68435191 + 1.34823959 2.47016471 2.47016471 0.68435191 2.47016471 + 0.68435191 2.47016471 0.68435191 2.47016471 -0.18193873 + 0.16662253 1.10649636 -0.18193873 0.16662253 1.10649636 + -0.18193873 0.16662253 1.10649636] + alpha mo_energy = +[-15.68003218 -1.15386876 0.13930353 0.65120532 0.65120532 + 1.29440463 2.38262743 2.38262743 0.65120532 2.38262743 + 0.65120532 2.38262743 0.65120532 2.38262743 -0.56755542 + 0.15646201 1.03105766 -0.56755542 0.15646201 1.03105766 + -0.56755542 0.15646201 1.03105766] + beta mo_energy = +[-15.59455068 -0.74350959 0.16239438 0.71749849 0.71749849 + 1.40207455 2.55770199 2.55770199 0.71749849 2.55770199 + 0.71749849 2.55770199 0.71749849 2.55770199 0.20367796 + 0.17678304 1.18193507 0.20367796 0.17678304 1.18193507 + 0.20367796 0.17678304 1.18193507] +E1 = -73.90511399409878 Ecoul = 19.515243265012522 +cycle= 84 E= -54.3898707290863 delta_E= 1.42e-14 |g|= 1.56e-14 |ddm|= 2.27e-15 + CPU time for cycle= 84 4.60 sec, wall time 0.79 sec +diis-norm(errvec)=2.07034e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +HOMO (B2u) = -0.18193872805528 LUMO (Ag) = 0.150848955246677 +double occ irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +single occ irrep_nelec = [0, 0, 0, 0, 1, 1, 1] + Roothaan | alpha | beta + Highest 2-occ = -0.948689175692879 | -1.15386876130425 | -0.743509590081515 + Lowest 0-occ = 0.150848955246677 | 0.139303534510313 | 0.162394375983041 + 1-occ = -0.181938728055281 | -0.567555416251458 | 0.203677960140898 + 1-occ = -0.18193872805528 | -0.567555416251457 | 0.203677960140898 + 1-occ = -0.18193872805528 | -0.567555416251457 | 0.203677960140898 + Roothaan mo_energy = +[-15.63729143 -0.94868918 0.15084896 0.68435191 0.68435191 + 1.34823959 2.47016471 2.47016471 0.68435191 2.47016471 + 0.68435191 2.47016471 0.68435191 2.47016471 -0.18193873 + 0.16662253 1.10649636 -0.18193873 0.16662253 1.10649636 + -0.18193873 0.16662253 1.10649636] + alpha mo_energy = +[-15.68003218 -1.15386876 0.13930353 0.65120532 0.65120532 + 1.29440463 2.38262743 2.38262743 0.65120532 2.38262743 + 0.65120532 2.38262743 0.65120532 2.38262743 -0.56755542 + 0.15646201 1.03105766 -0.56755542 0.15646201 1.03105766 + -0.56755542 0.15646201 1.03105766] + beta mo_energy = +[-15.59455068 -0.74350959 0.16239438 0.71749849 0.71749849 + 1.40207455 2.55770199 2.55770199 0.71749849 2.55770199 + 0.71749849 2.55770199 0.71749849 2.55770199 0.20367796 + 0.17678304 1.18193507 0.20367796 0.17678304 1.18193507 + 0.20367796 0.17678304 1.18193507] +E1 = -73.9051139940988 Ecoul = 19.515243265012515 +cycle= 85 E= -54.3898707290863 delta_E= -2.13e-14 |g|= 8.03e-15 |ddm|= 2.69e-15 + CPU time for cycle= 85 5.21 sec, wall time 0.94 sec +diis-norm(errvec)=1.66251e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +HOMO (B2u) = -0.18193872805528 LUMO (Ag) = 0.150848955246677 +double occ irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +single occ irrep_nelec = [0, 0, 0, 0, 1, 1, 1] + Roothaan | alpha | beta + Highest 2-occ = -0.94868917569288 | -1.15386876130424 | -0.743509590081515 + Lowest 0-occ = 0.150848955246677 | 0.139303534510315 | 0.162394375983043 + 1-occ = -0.181938728055281 | -0.567555416251458 | 0.203677960140897 + 1-occ = -0.18193872805528 | -0.567555416251458 | 0.203677960140897 + 1-occ = -0.18193872805528 | -0.567555416251458 | 0.203677960140897 + Roothaan mo_energy = +[-15.63729143 -0.94868918 0.15084896 0.68435191 0.68435191 + 1.34823959 2.47016471 2.47016471 0.68435191 2.47016471 + 0.68435191 2.47016471 0.68435191 2.47016471 -0.18193873 + 0.16662253 1.10649636 -0.18193873 0.16662253 1.10649636 + -0.18193873 0.16662253 1.10649636] + alpha mo_energy = +[-15.68003218 -1.15386876 0.13930353 0.65120532 0.65120532 + 1.29440463 2.38262743 2.38262743 0.65120532 2.38262743 + 0.65120532 2.38262743 0.65120532 2.38262743 -0.56755542 + 0.15646201 1.03105766 -0.56755542 0.15646201 1.03105766 + -0.56755542 0.15646201 1.03105766] + beta mo_energy = +[-15.59455068 -0.74350959 0.16239438 0.71749849 0.71749849 + 1.40207455 2.55770199 2.55770199 0.71749849 2.55770199 + 0.71749849 2.55770199 0.71749849 2.55770199 0.20367796 + 0.17678304 1.18193507 0.20367796 0.17678304 1.18193507 + 0.20367796 0.17678304 1.18193507] +E1 = -73.90511399409883 Ecoul = 19.515243265012515 +cycle= 86 E= -54.3898707290863 delta_E= -2.84e-14 |g|= 1.17e-14 |ddm|= 8.88e-16 + CPU time for cycle= 86 5.03 sec, wall time 0.77 sec +diis-norm(errvec)=2.46677e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +HOMO (B2u) = -0.18193872805528 LUMO (Ag) = 0.150848955246677 +double occ irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +single occ irrep_nelec = [0, 0, 0, 0, 1, 1, 1] + Roothaan | alpha | beta + Highest 2-occ = -0.94868917569288 | -1.15386876130424 | -0.743509590081516 + Lowest 0-occ = 0.150848955246677 | 0.139303534510312 | 0.16239437598304 + 1-occ = -0.181938728055281 | -0.567555416251458 | 0.203677960140897 + 1-occ = -0.18193872805528 | -0.567555416251459 | 0.203677960140896 + 1-occ = -0.18193872805528 | -0.567555416251458 | 0.203677960140896 + Roothaan mo_energy = +[-15.63729143 -0.94868918 0.15084896 0.68435191 0.68435191 + 1.34823959 2.47016471 2.47016471 0.68435191 2.47016471 + 0.68435191 2.47016471 0.68435191 2.47016471 -0.18193873 + 0.16662253 1.10649636 -0.18193873 0.16662253 1.10649636 + -0.18193873 0.16662253 1.10649636] + alpha mo_energy = +[-15.68003218 -1.15386876 0.13930353 0.65120532 0.65120532 + 1.29440463 2.38262743 2.38262743 0.65120532 2.38262743 + 0.65120532 2.38262743 0.65120532 2.38262743 -0.56755542 + 0.15646201 1.03105766 -0.56755542 0.15646201 1.03105766 + -0.56755542 0.15646201 1.03105766] + beta mo_energy = +[-15.59455068 -0.74350959 0.16239438 0.71749849 0.71749849 + 1.40207455 2.55770199 2.55770199 0.71749849 2.55770199 + 0.71749849 2.55770199 0.71749849 2.55770199 0.20367796 + 0.17678304 1.18193507 0.20367796 0.17678304 1.18193507 + 0.20367796 0.17678304 1.18193507] +E1 = -73.9051139940988 Ecoul = 19.515243265012522 +cycle= 87 E= -54.3898707290863 delta_E= 3.55e-14 |g|= 6.74e-15 |ddm|= 2.74e-15 + CPU time for cycle= 87 4.88 sec, wall time 0.80 sec +diis-norm(errvec)=2.18341e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +HOMO (B3u) = -0.18193872805528 LUMO (Ag) = 0.150848955246676 +double occ irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +single occ irrep_nelec = [0, 0, 0, 0, 1, 1, 1] + Roothaan | alpha | beta + Highest 2-occ = -0.94868917569288 | -1.15386876130424 | -0.743509590081515 + Lowest 0-occ = 0.150848955246676 | 0.139303534510313 | 0.16239437598304 + 1-occ = -0.181938728055281 | -0.567555416251458 | 0.203677960140897 + 1-occ = -0.18193872805528 | -0.567555416251458 | 0.203677960140896 + 1-occ = -0.18193872805528 | -0.567555416251458 | 0.203677960140897 + Roothaan mo_energy = +[-15.63729143 -0.94868918 0.15084896 0.68435191 0.68435191 + 1.34823959 2.47016471 2.47016471 0.68435191 2.47016471 + 0.68435191 2.47016471 0.68435191 2.47016471 -0.18193873 + 0.16662253 1.10649636 -0.18193873 0.16662253 1.10649636 + -0.18193873 0.16662253 1.10649636] + alpha mo_energy = +[-15.68003218 -1.15386876 0.13930353 0.65120532 0.65120532 + 1.29440463 2.38262743 2.38262743 0.65120532 2.38262743 + 0.65120532 2.38262743 0.65120532 2.38262743 -0.56755542 + 0.15646201 1.03105766 -0.56755542 0.15646201 1.03105766 + -0.56755542 0.15646201 1.03105766] + beta mo_energy = +[-15.59455068 -0.74350959 0.16239438 0.71749849 0.71749849 + 1.40207455 2.55770199 2.55770199 0.71749849 2.55770199 + 0.71749849 2.55770199 0.71749849 2.55770199 0.20367796 + 0.17678304 1.18193507 0.20367796 0.17678304 1.18193507 + 0.20367796 0.17678304 1.18193507] +E1 = -73.90511399409878 Ecoul = 19.515243265012515 +cycle= 88 E= -54.3898707290863 delta_E= 7.11e-15 |g|= 8.23e-15 |ddm|= 2.66e-15 + CPU time for cycle= 88 4.79 sec, wall time 0.80 sec +diis-norm(errvec)=2.7035e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +HOMO (B3u) = -0.18193872805528 LUMO (Ag) = 0.150848955246677 +double occ irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +single occ irrep_nelec = [0, 0, 0, 0, 1, 1, 1] + Roothaan | alpha | beta + Highest 2-occ = -0.94868917569288 | -1.15386876130425 | -0.743509590081517 + Lowest 0-occ = 0.150848955246677 | 0.139303534510312 | 0.16239437598304 + 1-occ = -0.181938728055281 | -0.56755541625146 | 0.203677960140896 + 1-occ = -0.18193872805528 | -0.567555416251459 | 0.203677960140895 + 1-occ = -0.18193872805528 | -0.567555416251458 | 0.203677960140896 + Roothaan mo_energy = +[-15.63729143 -0.94868918 0.15084896 0.68435191 0.68435191 + 1.34823959 2.47016471 2.47016471 0.68435191 2.47016471 + 0.68435191 2.47016471 0.68435191 2.47016471 -0.18193873 + 0.16662253 1.10649636 -0.18193873 0.16662253 1.10649636 + -0.18193873 0.16662253 1.10649636] + alpha mo_energy = +[-15.68003218 -1.15386876 0.13930353 0.65120532 0.65120532 + 1.29440463 2.38262743 2.38262743 0.65120532 2.38262743 + 0.65120532 2.38262743 0.65120532 2.38262743 -0.56755542 + 0.15646201 1.03105766 -0.56755542 0.15646201 1.03105766 + -0.56755542 0.15646201 1.03105766] + beta mo_energy = +[-15.59455068 -0.74350959 0.16239438 0.71749849 0.71749849 + 1.40207455 2.55770199 2.55770199 0.71749849 2.55770199 + 0.71749849 2.55770199 0.71749849 2.55770199 0.20367796 + 0.17678304 1.18193507 0.20367796 0.17678304 1.18193507 + 0.20367796 0.17678304 1.18193507] +E1 = -73.9051139940988 Ecoul = 19.515243265012526 +cycle= 89 E= -54.3898707290863 delta_E= 0 |g|= 8.92e-15 |ddm|= 7.01e-16 + CPU time for cycle= 89 4.81 sec, wall time 0.80 sec +HOMO (B1u) = -0.181938728055279 LUMO (Ag) = 0.150848955246678 +double occ irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +single occ irrep_nelec = [0, 0, 0, 0, 1, 1, 1] + Roothaan | alpha | beta + Highest 2-occ = -0.948689175692879 | -1.15386876130424 | -0.743509590081515 + Lowest 0-occ = 0.150848955246678 | 0.139303534510313 | 0.162394375983042 + 1-occ = -0.181938728055279 | -0.567555416251456 | 0.203677960140898 + 1-occ = -0.18193872805528 | -0.567555416251457 | 0.203677960140897 + 1-occ = -0.18193872805528 | -0.567555416251457 | 0.203677960140897 + Roothaan mo_energy = +[-15.63729143 -0.94868918 0.15084896 0.68435191 0.68435191 + 1.34823959 2.47016471 2.47016471 0.68435191 2.47016471 + 0.68435191 2.47016471 0.68435191 2.47016471 -0.18193873 + 0.16662253 1.10649636 -0.18193873 0.16662253 1.10649636 + -0.18193873 0.16662253 1.10649636] + alpha mo_energy = +[-15.68003218 -1.15386876 0.13930353 0.65120532 0.65120532 + 1.29440463 2.38262743 2.38262743 0.65120532 2.38262743 + 0.65120532 2.38262743 0.65120532 2.38262743 -0.56755542 + 0.15646201 1.03105766 -0.56755542 0.15646201 1.03105766 + -0.56755542 0.15646201 1.03105766] + beta mo_energy = +[-15.59455068 -0.74350959 0.16239438 0.71749849 0.71749849 + 1.40207455 2.55770199 2.55770199 0.71749849 2.55770199 + 0.71749849 2.55770199 0.71749849 2.55770199 0.20367796 + 0.17678304 1.18193507 0.20367796 0.17678304 1.18193507 + 0.20367796 0.17678304 1.18193507] +E1 = -73.90511399409877 Ecoul = 19.515243265012515 +Extra cycle E= -54.3898707290863 delta_E= 1.42e-14 |g|= 1.08e-14 |ddm|= 7.01e-16 + CPU time for scf_cycle 511.96 sec, wall time 86.27 sec + CPU time for SCF 513.23 sec, wall time 86.39 sec +converged SCF energy = -54.3898707290863 diff --git a/N/NR/FC/pyscf-mrcc/2z_UHF.txt b/N/NR/FC/pyscf-mrcc/2z_UHF.txt new file mode 100644 index 0000000..144bdb3 --- /dev/null +++ b/N/NR/FC/pyscf-mrcc/2z_UHF.txt @@ -0,0 +1,5528 @@ +#INFO: **** input file is /lustre06/project/6058907/simran1/pyscf-mrcc/input.py **** +import pyscf +from pyscf import cc, lib, tools, scf, symm, ao2mo +from pyscf.gto.basis import parse_gaussian +from pyscf.cc.mrcc import MRCCInterface +from pyscf.scf import atom_hf + +name = 'out' +mol = pyscf.M( + atom = ''' + N + ''', + unit = 'angstrom', + basis = { + 'N' : parse_gaussian.load('N-aVDZ-EMSL.gbs', 'N') + }, + charge = 0, + spin = 3, + symmetry = True, + verbose = 9, + symmetry_subgroup = 'D2h', + output = name +'.txt', + max_memory = 4000, +) + +original_AtomSphAverageRHF = atom_hf.AtomSphAverageRHF + +class CustomAtomSphAverageRHF(original_AtomSphAverageRHF): + def __init__(self, mol): + super().__init__(mol) + self.max_cycle = 100 + self.direct_scf = False + +atom_hf.AtomSphAverageRHF = CustomAtomSphAverageRHF + +mf = mol.UHF().set( + conv_tol=1e-14, + max_cycle=9999, + ddm_tol=1e-15, + direct_scf=False, + chkfile=name + '.chk', + init_guess='atom', + irrep_nelec={'Ag': 4, 'B3u': 1, 'B2u': 1, 'B1u': 1} +) + +mf.kernel() + +atom_hf.AtomSphAverageRHF = original_AtomSphAverageRHF +#pyscf.tools.fcidump.from_chkfile_uhf('FCIdump',name+'.chk',tol=1e-18, float_format='% 0.20E',molpro_orbsym=False,orbsym=None) +pyscf.tools.fcidump.from_scf_uhf(mf,'fort.55',tol=1e-18, float_format='% 0.20E',molpro_orbsym=False) + +#MRCCInterface.run_mrcc(mf, fort_file='fort.55', mrcc_input_file='MINP', tol=1e-18, float_format='% 0.20E', molpro_orbsym=False) +#INFO: ******************** input file end ******************** + + +System: uname_result(system='Linux', node='narval2.narval.calcul.quebec', release='4.18.0-553.50.1.el8_10.x86_64', version='#1 SMP Wed Apr 16 11:36:26 UTC 2025', machine='x86_64') Threads 64 +Python 3.13.2 (main, Feb 5 2025, 15:09:29) [GCC 13.3.0] +numpy 2.2.2 scipy 1.15.1 h5py 3.12.1 +Date: Fri Jun 27 17:11:03 2025 +PySCF version 2.8.0 +PySCF path /lustre06/project/6058907/simran1/pyscf-mrcc/lib/python3.13/site-packages/pyscf + +[CONFIG] ARGPARSE = False +[CONFIG] DEBUG = False +[CONFIG] MAX_MEMORY = 4000 +[CONFIG] TMPDIR = /tmp +[CONFIG] UNIT = angstrom +[CONFIG] VERBOSE = 3 +[CONFIG] conf_file = None +[INPUT] verbose = 9 +[INPUT] max_memory = 4000 +[INPUT] num. atoms = 1 +[INPUT] num. electrons = 7 +[INPUT] charge = 0 +[INPUT] spin (= nelec alpha-beta = 2S) = 3 +[INPUT] symmetry True subgroup D2h +[INPUT] Mole.unit = angstrom +[INPUT] Symbol X Y Z unit X Y Z unit Magmom +[INPUT] 1 N 0.000000000000 0.000000000000 0.000000000000 AA 0.000000000000 0.000000000000 0.000000000000 Bohr 0.0 +[INPUT] ---------------- BASIS SET ---------------- +[INPUT] l, kappa, [nprim/nctr], expnt, c_1 c_2 ... +[INPUT] N +[INPUT] 0 0 [9 /2 ] 9046 0.0007 -0.000153 + 1357 0.005389 -0.001208 + 309.3 0.027406 -0.005992 + 87.73 0.103207 -0.024544 + 28.56 0.278723 -0.067459 + 10.21 0.44854 -0.158078 + 3.838 0.278238 -0.121831 + 0.7466 0.01544 0.549003 + 0.2248 -0.002864 0.578815 +[INPUT] 0 0 [1 /1 ] 0.2248 1 +[INPUT] 0 0 [1 /1 ] 0.06124 1 +[INPUT] 1 0 [4 /1 ] 13.55 0.039919 + 2.917 0.217169 + 0.7973 0.510319 + 0.2185 0.462214 +[INPUT] 1 0 [1 /1 ] 0.2185 1 +[INPUT] 1 0 [1 /1 ] 0.05611 1 +[INPUT] 2 0 [1 /1 ] 0.817 1 +[INPUT] 2 0 [1 /1 ] 0.23 1 + +nuclear repulsion = 0 +point group symmetry = SO3, use subgroup D2h +symmetry origin: [0. 0. 0.] +symmetry axis x: [1. 0. 0.] +symmetry axis y: [0. 1. 0.] +symmetry axis z: [0. 0. 1.] +num. orbitals of irrep Ag = 8 +num. orbitals of irrep B1g = 2 +num. orbitals of irrep B2g = 2 +num. orbitals of irrep B3g = 2 +num. orbitals of irrep B1u = 3 +num. orbitals of irrep B2u = 3 +num. orbitals of irrep B3u = 3 +number of shells = 8 +number of NR pGTOs = 39 +number of NR cGTOs = 23 +basis = {'N': [[0, [9046.0, 0.0007, -0.000153], [1357.0, 0.005389, -0.001208], [309.3, 0.027406, -0.005992], [87.73, 0.103207, -0.024544], [28.56, 0.278723, -0.067459], [10.21, 0.44854, -0.158078], [3.838, 0.278238, -0.121831], [0.7466, 0.01544, 0.549003], [0.2248, -0.002864, 0.578815]], [0, [0.2248, 1.0]], [0, [0.06124, 1.0]], [1, [13.55, 0.039919], [2.917, 0.217169], [0.7973, 0.510319], [0.2185, 0.462214]], [1, [0.2185, 1.0]], [1, [0.05611, 1.0]], [2, [0.817, 1.0]], [2, [0.23, 1.0]]]} +ecp = {} +bas 0, expnt(s) = [9.046e+03 1.357e+03 3.093e+02 8.773e+01 2.856e+01 1.021e+01 3.838e+00 + 7.466e-01 2.248e-01] +bas 1, expnt(s) = [0.2248] +bas 2, expnt(s) = [0.06124] +bas 3, expnt(s) = [13.55 2.917 0.7973 0.2185] +bas 4, expnt(s) = [0.2185] +bas 5, expnt(s) = [0.05611] +bas 6, expnt(s) = [0.817] +bas 7, expnt(s) = [0.23] +CPU time: 0.99 +arg.atm = [[ 7 20 1 23 0 0]] +arg.bas = [[ 0 0 9 2 0 24 33 0] + [ 0 0 1 1 0 51 52 0] + [ 0 0 1 1 0 53 54 0] + [ 0 1 4 1 0 55 59 0] + [ 0 1 1 1 0 63 64 0] + [ 0 1 1 1 0 65 66 0] + [ 0 2 1 1 0 67 68 0] + [ 0 2 1 1 0 69 70 0]] +arg.env = [ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 + 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 + 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 + 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 + 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 + 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 + 9.04600000e+03 1.35700000e+03 3.09300000e+02 8.77300000e+01 + 2.85600000e+01 1.02100000e+01 3.83800000e+00 7.46600000e-01 + 2.24800000e-01 1.64042177e+00 3.04409439e+00 5.10676225e+00 + 7.47455423e+00 8.69974465e+00 6.47270078e+00 1.92757026e+00 + 3.13312939e-02 -2.36230130e-03 -3.58549285e-01 -6.82365109e-01 + -1.11653344e+00 -1.77754839e+00 -2.10558871e+00 -2.28115991e+00 + -8.44017650e-01 1.11405261e+00 4.77421529e-01 2.24800000e-01 + 8.24825833e-01 6.12400000e-02 3.11022216e-01 1.35500000e+01 + 2.91700000e+00 7.97300000e-01 2.18500000e-01 3.02752891e+00 + 2.41519886e+00 1.12163995e+00 2.01438243e-01 2.18500000e-01 + 4.35811508e-01 5.61100000e-02 7.96681493e-02 8.17000000e-01 + 1.83196843e+00 2.30000000e-01 1.99321019e-01] +ecpbas = [] + + +******** ******** +method = SymAdaptedUHF +initial guess = atom +damping factor = 0 +level_shift factor = 0 +DIIS = +diis_start_cycle = 1 +diis_space = 8 +diis_damp = 0 +SCF conv_tol = 1e-14 +SCF conv_tol_grad = None +SCF ddm_tol = 1e-15 +SCF max_cycles = 9999 +direct_scf = False +chkfile to save SCF result = out.chk +max_memory 4000 MB (current use 85 MB) +number electrons alpha = 5 beta = 2 +irrep_nelec {'Ag': 4, 'B3u': 1, 'B2u': 1, 'B1u': 1} +Freeze 7 electrons in irreps ['Ag', 'B3u', 'B2u', 'B1u'] + 0 free electrons in irreps B1g B2g B3g +cond(S) = 88.23255039944318 +Set gradient conv threshold to 1e-07 +Spherically averaged atomic HF for {'N'} + + +******** ******** +method = CustomAtomSphAverageRHF +initial guess = minao +damping factor = 0 +level_shift factor = 0 +DIIS = +diis_start_cycle = 1 +diis_space = 8 +diis_damp = 0 +SCF conv_tol = 1e-09 +SCF conv_tol_grad = None +SCF ddm_tol = 1e-10 +SCF max_cycles = 100 +direct_scf = False +chkfile to save SCF result = /tmp/tmpxpklc9ve +max_memory 4000 MB (current use 86 MB) +atom = N +Set gradient conv threshold to 3.16228e-05 +Initial guess from minao. +Nelec from initial guess = 6.998830474197233 +E1 = -74.23914991285118 E_coul = 20.45735422537929 +init E= -53.7817956874719 +l = 0 e_0 = -15.5387546 +l = 0 e_1 = -0.914097449 +l = 0 e_2 = 0.153713476 +l = 0 e_3 = 1.37196991 +l = 1 e_0 = -0.166064547 +l = 1 e_1 = 0.175566151 +l = 1 e_2 = 1.13819897 +l = 2 e_0 = 0.691314519 +l = 2 e_1 = 2.49882579 + CPU time for initialize scf 10.66 sec, wall time 1.72 sec +l = 0 e_0 = -15.5387546 +l = 0 e_1 = -0.914097449 +l = 0 e_2 = 0.153713476 +l = 0 e_3 = 1.37196991 +l = 1 e_0 = -0.166064547 +l = 1 e_1 = 0.175566151 +l = 1 e_2 = 1.13819897 +l = 2 e_0 = 0.691314519 +l = 2 e_1 = 2.49882579 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -72.54049767912305 E_coul = 18.7103908175359 +cycle= 1 E= -53.8301068615872 delta_E= -0.0483 |g|= 0 |ddm|= 0.397 + CPU time for cycle= 1 1.89 sec, wall time 0.30 sec +diis-norm(errvec)=0.260557 +diis-c [-0.06788971 1. ] +l = 0 e_0 = -15.9940735 +l = 0 e_1 = -1.09872612 +l = 0 e_2 = 0.129031889 +l = 0 e_3 = 1.2418988 +l = 1 e_0 = -0.317483606 +l = 1 e_1 = 0.157761231 +l = 1 e_2 = 1.00176589 +l = 2 e_0 = 0.640229144 +l = 2 e_1 = 2.33993257 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -73.41806704784825 E_coul = 19.57832356024569 +cycle= 2 E= -53.8397434876026 delta_E= -0.00964 |g|= 0 |ddm|= 0.436 + CPU time for cycle= 2 4.24 sec, wall time 0.79 sec +diis-norm(errvec)=0.105875 +diis-c [-5.89599037e-04 2.84303569e-01 7.15696431e-01] +l = 0 e_0 = -15.8285411 +l = 0 e_1 = -1.03608023 +l = 0 e_2 = 0.13748539 +l = 0 e_3 = 1.28594555 +l = 1 e_0 = -0.261182486 +l = 1 e_1 = 0.165046201 +l = 1 e_2 = 1.05212377 +l = 2 e_0 = 0.6588248 +l = 2 e_1 = 2.39808118 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -73.12168469609958 E_coul = 19.279098704798262 +cycle= 3 E= -53.8425859913013 delta_E= -0.00284 |g|= 0 |ddm|= 0.0974 + CPU time for cycle= 3 4.79 sec, wall time 0.71 sec +diis-norm(errvec)=0.0112253 +diis-c [-1.62028534e-06 -9.99080254e-02 -1.29889418e-01 1.22979744e+00] +l = 0 e_0 = -15.8366919 +l = 0 e_1 = -1.04058211 +l = 0 e_2 = 0.137004411 +l = 0 e_3 = 1.28331066 +l = 1 e_0 = -0.263501946 +l = 1 e_1 = 0.164910311 +l = 1 e_2 = 1.05025053 +l = 2 e_0 = 0.658060396 +l = 2 e_1 = 2.39564485 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -73.13711053379849 E_coul = 19.29450595843005 +cycle= 4 E= -53.8426045753684 delta_E= -1.86e-05 |g|= 0 |ddm|= 0.0229 + CPU time for cycle= 4 4.57 sec, wall time 0.79 sec +diis-norm(errvec)=0.000610928 +diis-c [-1.42439838e-08 3.08092896e-03 6.34281718e-03 -7.54204222e-02 + 1.06599668e+00] +l = 0 e_0 = -15.837082 +l = 0 e_1 = -1.04086367 +l = 0 e_2 = 0.136887696 +l = 0 e_3 = 1.28301244 +l = 1 e_0 = -0.263687448 +l = 1 e_1 = 0.164828545 +l = 1 e_2 = 1.0499663 +l = 2 e_0 = 0.657894731 +l = 2 e_1 = 2.39532464 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -73.13826526880835 E_coul = 19.29566062872181 +cycle= 5 E= -53.8426046400865 delta_E= -6.47e-08 |g|= 0 |ddm|= 0.00102 + CPU time for cycle= 5 4.67 sec, wall time 0.80 sec +diis-norm(errvec)=1.1181e-05 +diis-c [-1.16701082e-11 2.66632124e-04 1.31418559e-04 -1.24296349e-03 + -6.73654200e-02 1.06821033e+00] +l = 0 e_0 = -15.8370799 +l = 0 e_1 = -1.04086778 +l = 0 e_2 = 0.136886364 +l = 0 e_3 = 1.28301199 +l = 1 e_0 = -0.263690114 +l = 1 e_1 = 0.16482884 +l = 1 e_2 = 1.04996609 +l = 2 e_0 = 0.657892667 +l = 2 e_1 = 2.39532316 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -73.1382411729253 E_coul = 19.295636532765652 +cycle= 6 E= -53.8426046401596 delta_E= -7.31e-11 |g|= 0 |ddm|= 8.51e-06 + CPU time for cycle= 6 4.56 sec, wall time 0.80 sec +diis-norm(errvec)=3.88963e-07 +diis-c [-2.84541369e-16 -2.07037839e-06 1.53684781e-05 -1.30004534e-04 + 5.17340654e-03 -8.90442220e-02 1.08398752e+00] +l = 0 e_0 = -15.8370804 +l = 0 e_1 = -1.0408682 +l = 0 e_2 = 0.136886329 +l = 0 e_3 = 1.28301192 +l = 1 e_0 = -0.263690432 +l = 1 e_1 = 0.164828861 +l = 1 e_2 = 1.04996597 +l = 2 e_0 = 0.657892556 +l = 2 e_1 = 2.39532295 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -73.13824084052632 E_coul = 19.295636200366488 +cycle= 7 E= -53.8426046401598 delta_E= -1.85e-13 |g|= 0 |ddm|= 2.97e-07 + CPU time for cycle= 7 4.60 sec, wall time 0.71 sec +diis-norm(errvec)=5.52723e-09 +Linear dependence found in DIIS error vectors. +diis-c [-9.54397622e-16 -8.70509661e-07 7.15447752e-06 -6.06280448e-05 + 2.36966107e-03 -4.07629967e-02 4.96522688e-01 5.41924991e-01] +l = 0 e_0 = -15.8370804 +l = 0 e_1 = -1.0408682 +l = 0 e_2 = 0.136886328 +l = 0 e_3 = 1.28301192 +l = 1 e_0 = -0.263690434 +l = 1 e_1 = 0.164828861 +l = 1 e_2 = 1.04996597 +l = 2 e_0 = 0.657892555 +l = 2 e_1 = 2.39532295 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -73.13824084330032 E_coul = 19.295636203140603 +cycle= 8 E= -53.8426046401597 delta_E= 1.14e-13 |g|= 0 |ddm|= 5.2e-09 + CPU time for cycle= 8 4.49 sec, wall time 0.80 sec +diis-norm(errvec)=2.80852e-09 +Linear dependence found in DIIS error vectors. +diis-c [-8.02247280e-16 -5.38171088e-07 4.67901303e-06 -3.96827178e-05 + 1.53683310e-03 -2.64277939e-02 3.22013301e-01 3.51457659e-01 + 3.51455543e-01] +l = 0 e_0 = -15.8370804 +l = 0 e_1 = -1.0408682 +l = 0 e_2 = 0.136886328 +l = 0 e_3 = 1.28301192 +l = 1 e_0 = -0.263690434 +l = 1 e_1 = 0.164828861 +l = 1 e_2 = 1.04996597 +l = 2 e_0 = 0.657892555 +l = 2 e_1 = 2.39532295 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -73.13824084417546 E_coul = 19.295636204015718 +cycle= 9 E= -53.8426046401597 delta_E= -1.42e-14 |g|= 0 |ddm|= 1.7e-09 + CPU time for cycle= 9 4.54 sec, wall time 0.71 sec +diis-norm(errvec)=1.92065e-09 +Linear dependence found in DIIS error vectors. +diis-c [-2.46139605e-16 2.59654565e-01 3.86947486e-06 -3.31946110e-05 + 1.10216498e-03 -1.88786874e-02 2.38888725e-01 2.59616849e-01 + 2.59645708e-01] +l = 0 e_0 = -15.8370804 +l = 0 e_1 = -1.0408682 +l = 0 e_2 = 0.136886328 +l = 0 e_3 = 1.28301192 +l = 1 e_0 = -0.263690435 +l = 1 e_1 = 0.16482886 +l = 1 e_2 = 1.04996597 +l = 2 e_0 = 0.657892555 +l = 2 e_1 = 2.39532295 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -73.13824084681343 E_coul = 19.29563620665366 +cycle= 10 E= -53.8426046401598 delta_E= -3.55e-14 |g|= 0 |ddm|= 2.17e-09 + CPU time for cycle= 10 4.84 sec, wall time 0.80 sec +diis-norm(errvec)=8.75246e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.77784444e-16 2.49494697e-01 2.49407999e-01 1.95121596e-08 + -5.15410214e-06 -4.12814590e-05 2.96516961e-03 2.48841681e-01 + 2.49336869e-01] +l = 0 e_0 = -15.8370804 +l = 0 e_1 = -1.0408682 +l = 0 e_2 = 0.136886328 +l = 0 e_3 = 1.28301192 +l = 1 e_0 = -0.263690435 +l = 1 e_1 = 0.164828861 +l = 1 e_2 = 1.04996597 +l = 2 e_0 = 0.657892555 +l = 2 e_1 = 2.39532295 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -73.13824084515043 E_coul = 19.295636204990675 +cycle= 11 E= -53.8426046401598 delta_E= 7.11e-15 |g|= 0 |ddm|= 6.23e-10 + CPU time for cycle= 11 4.76 sec, wall time 0.80 sec +diis-norm(errvec)=5.80694e-10 +Linear dependence found in DIIS error vectors. +diis-c [ 5.28453128e-18 2.00335148e-01 2.00266237e-01 2.00525839e-01 + -3.09179763e-06 4.09791802e-05 -1.19969289e-03 1.99823345e-01 + 2.00211237e-01] +l = 0 e_0 = -15.8370804 +l = 0 e_1 = -1.0408682 +l = 0 e_2 = 0.136886328 +l = 0 e_3 = 1.28301192 +l = 1 e_0 = -0.263690436 +l = 1 e_1 = 0.164828861 +l = 1 e_2 = 1.04996597 +l = 2 e_0 = 0.657892555 +l = 2 e_1 = 2.39532295 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -73.1382408453689 E_coul = 19.295636205209135 +cycle= 12 E= -53.8426046401598 delta_E= 0 |g|= 0 |ddm|= 1.6e-10 + CPU time for cycle= 12 4.95 sec, wall time 0.80 sec +diis-norm(errvec)=4.18768e-10 +Linear dependence found in DIIS error vectors. +diis-c [-5.15090296e-17 1.67580197e-01 1.67879974e-01 1.68042940e-01 + 1.68119609e-01 1.28103902e-04 -5.33229715e-03 1.66310684e-01 + 1.67270790e-01] +l = 0 e_0 = -15.8370804 +l = 0 e_1 = -1.0408682 +l = 0 e_2 = 0.136886328 +l = 0 e_3 = 1.28301192 +l = 1 e_0 = -0.263690436 +l = 1 e_1 = 0.164828861 +l = 1 e_2 = 1.04996597 +l = 2 e_0 = 0.657892555 +l = 2 e_1 = 2.39532295 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -73.13824084635355 E_coul = 19.29563620619379 +cycle= 13 E= -53.8426046401598 delta_E= 0 |g|= 0 |ddm|= 2.6e-10 + CPU time for cycle= 13 4.64 sec, wall time 0.80 sec +diis-norm(errvec)=2.21179e-10 +Linear dependence found in DIIS error vectors. +diis-c [ 2.27046017e-16 1.43051068e-01 1.43161185e-01 1.43288101e-01 + 1.43333215e-01 1.43392277e-01 -1.50514489e-03 1.42387772e-01 + 1.42891527e-01] +l = 0 e_0 = -15.8370804 +l = 0 e_1 = -1.0408682 +l = 0 e_2 = 0.136886328 +l = 0 e_3 = 1.28301192 +l = 1 e_0 = -0.263690436 +l = 1 e_1 = 0.164828861 +l = 1 e_2 = 1.04996597 +l = 2 e_0 = 0.657892555 +l = 2 e_1 = 2.39532295 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -73.1382408471718 E_coul = 19.295636207012045 +cycle= 14 E= -53.8426046401598 delta_E= 7.11e-15 |g|= 0 |ddm|= 5.77e-10 + CPU time for cycle= 14 4.29 sec, wall time 0.71 sec +diis-norm(errvec)=3.77515e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +l = 0 e_0 = -15.8370804 +l = 0 e_1 = -1.0408682 +l = 0 e_2 = 0.136886328 +l = 0 e_3 = 1.28301192 +l = 1 e_0 = -0.263690436 +l = 1 e_1 = 0.164828861 +l = 1 e_2 = 1.04996597 +l = 2 e_0 = 0.657892555 +l = 2 e_1 = 2.39532295 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -73.13824084689547 E_coul = 19.295636206735693 +cycle= 15 E= -53.8426046401598 delta_E= -2.13e-14 |g|= 0 |ddm|= 2.45e-10 + CPU time for cycle= 15 4.91 sec, wall time 0.88 sec +diis-norm(errvec)=2.53868e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +l = 0 e_0 = -15.8370804 +l = 0 e_1 = -1.0408682 +l = 0 e_2 = 0.136886328 +l = 0 e_3 = 1.28301192 +l = 1 e_0 = -0.263690436 +l = 1 e_1 = 0.164828861 +l = 1 e_2 = 1.04996597 +l = 2 e_0 = 0.657892555 +l = 2 e_1 = 2.39532295 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -73.13824084636525 E_coul = 19.29563620620551 +cycle= 16 E= -53.8426046401597 delta_E= 4.26e-14 |g|= 0 |ddm|= 9.92e-11 + CPU time for cycle= 16 4.83 sec, wall time 0.80 sec +l = 0 e_0 = -15.8370804 +l = 0 e_1 = -1.0408682 +l = 0 e_2 = 0.136886328 +l = 0 e_3 = 1.28301192 +l = 1 e_0 = -0.263690436 +l = 1 e_1 = 0.164828861 +l = 1 e_2 = 1.04996597 +l = 2 e_0 = 0.657892555 +l = 2 e_1 = 2.39532295 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -73.13824084583257 E_coul = 19.29563620567281 +Extra cycle E= -53.8426046401598 delta_E= -2.84e-14 |g|= 0 |ddm|= 9.92e-11 + CPU time for scf_cycle 84.48 sec, wall time 14.01 sec + CPU time for SCF 84.48 sec, wall time 14.01 sec +Atomic HF for atom N converged. SCF energy = -53.8426046401598 + +Atom N, E = -53.8426046402 +Nelec from initial guess = (np.float64(3.5), np.float64(3.5)) +E1 = -73.13824084583257 Ecoul = 19.295636205672807 +init E= -53.8426046401598 + CPU time for initialize scf 93.00 sec, wall time 15.90 sec +alpha HOMO (B1u) = -0.263690435873539 LUMO (Ag) = 0.136886327564792 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.04086820030248 LUMO = 0.136886327564792 + mo_energy = [-15.83708036 -1.0408682 0.13688633 0.65789255 0.65789255 + 1.28301192 2.39532295 2.39532295] +alpha-B1g nocc = 0 + mo_energy = [0.65789255 2.39532295] +alpha-B2g nocc = 0 + mo_energy = [0.65789255 2.39532295] +alpha-B3g nocc = 0 + mo_energy = [0.65789255 2.39532295] +alpha-B1u nocc = 1 HOMO = -0.263690435873539 LUMO = 0.164828860620238 + mo_energy = [-0.26369044 0.16482886 1.04996597] +alpha-B2u nocc = 1 HOMO = -0.26369043587354 LUMO = 0.164828860620238 + mo_energy = [-0.26369044 0.16482886 1.04996597] +alpha-B3u nocc = 1 HOMO = -0.26369043587354 LUMO = 0.164828860620238 + mo_energy = [-0.26369044 0.16482886 1.04996597] +beta-Ag nocc = 2 HOMO = -1.04086820030248 LUMO = 0.136886327564792 + mo_energy = [-15.83708036 -1.0408682 0.13688633 0.65789255 0.65789255 + 1.28301192 2.39532295 2.39532295] +beta-B1g nocc = 0 + mo_energy = [0.65789255 2.39532295] +beta-B2g nocc = 0 + mo_energy = [0.65789255 2.39532295] +beta-B3g nocc = 0 + mo_energy = [0.65789255 2.39532295] +beta-B1u nocc = 0 + mo_energy = [-0.26369044 0.16482886 1.04996597] +beta-B2u nocc = 0 + mo_energy = [-0.26369044 0.16482886 1.04996597] +beta-B3u nocc = 0 + mo_energy = [-0.26369044 0.16482886 1.04996597] +multiplicity = 3.75 2S+1 = 4 +E1 = -73.13824084606837 Ecoul = 18.781006128593496 +cycle= 1 E= -54.3572347174749 delta_E= -0.515 |g|= 0.178 |ddm|= 0.402 + CPU time for cycle= 1 5.13 sec, wall time 0.80 sec +diis-norm(errvec)=0.251652 +diis-c [-0.0633289 1. ] +alpha HOMO (B1u) = -0.616214965241207 LUMO (Ag) = 0.121145685195378 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.23260480710134 LUMO = 0.121145685195378 + mo_energy = [-15.87233523 -1.23260481 0.12114569 0.61783026 0.61783026 + 1.2347195 2.31775892 2.31775892] +alpha-B1g nocc = 0 + mo_energy = [0.61783026 2.31775892] +alpha-B2g nocc = 0 + mo_energy = [0.61783026 2.31775892] +alpha-B3g nocc = 0 + mo_energy = [0.61783026 2.31775892] +alpha-B1u nocc = 1 HOMO = -0.616214965241207 LUMO = 0.148105524696873 + mo_energy = [-0.61621497 0.14810552 0.98154982] +alpha-B2u nocc = 1 HOMO = -0.616214965241207 LUMO = 0.148105524696873 + mo_energy = [-0.61621497 0.14810552 0.98154982] +alpha-B3u nocc = 1 HOMO = -0.616214965241207 LUMO = 0.148105524696873 + mo_energy = [-0.61621497 0.14810552 0.98154982] +beta-Ag nocc = 2 HOMO = -0.849463150124142 LUMO = 0.152173861823869 + mo_energy = [-15.80209001 -0.84946315 0.15217386 0.69656201 0.69656201 + 1.33235351 2.47427981 2.47427981] +beta-B1g nocc = 0 + mo_energy = [0.69656201 2.47427981] +beta-B2g nocc = 0 + mo_energy = [0.69656201 2.47427981] +beta-B3g nocc = 0 + mo_energy = [0.69656201 2.47427981] +beta-B1u nocc = 0 + mo_energy = [0.04567657 0.21343101 1.12966083] +beta-B2u nocc = 0 + mo_energy = [0.04567657 0.21343101 1.12966083] +beta-B3u nocc = 0 + mo_energy = [0.04567657 0.21343101 1.12966083] +multiplicity = 3.7506742 2S+1 = 4.0003371 +E1 = -73.9208880574501 Ecoul = 19.531688395974957 +cycle= 2 E= -54.3891996614751 delta_E= -0.032 |g|= 0.0636 |ddm|= 0.184 + CPU time for cycle= 2 10.83 sec, wall time 1.80 sec +diis-norm(errvec)=0.0899207 +diis-c [-0.00805124 0.02437251 0.97562749] +alpha HOMO (B1u) = -0.564960935152397 LUMO (Ag) = 0.136413560693114 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1631352960948 LUMO = 0.136413560693114 + mo_energy = [-15.67750636 -1.1631353 0.13641356 0.6478762 0.6478762 + 1.28940433 2.38210762 2.38210762] +alpha-B1g nocc = 0 + mo_energy = [0.6478762 2.38210762] +alpha-B2g nocc = 0 + mo_energy = [0.6478762 2.38210762] +alpha-B3g nocc = 0 + mo_energy = [0.6478762 2.38210762] +alpha-B1u nocc = 1 HOMO = -0.564960935152397 LUMO = 0.155364247015312 + mo_energy = [-0.56496094 0.15536425 1.03159215] +alpha-B2u nocc = 1 HOMO = -0.564960935152398 LUMO = 0.155364247015311 + mo_energy = [-0.56496094 0.15536425 1.03159215] +alpha-B3u nocc = 1 HOMO = -0.564960935152398 LUMO = 0.155364247015312 + mo_energy = [-0.56496094 0.15536425 1.03159215] +beta-Ag nocc = 2 HOMO = -0.749676477316787 LUMO = 0.161575131803688 + mo_energy = [-15.59289728 -0.74967648 0.16157513 0.71484104 0.71484104 + 1.39896293 2.55538205 2.55538205] +beta-B1g nocc = 0 + mo_energy = [0.71484104 2.55538205] +beta-B2g nocc = 0 + mo_energy = [0.71484104 2.55538205] +beta-B3g nocc = 0 + mo_energy = [0.71484104 2.55538205] +beta-B1u nocc = 0 + mo_energy = [0.08222148 0.26031248 1.21503278] +beta-B2u nocc = 0 + mo_energy = [0.08222148 0.26031248 1.21503278] +beta-B3u nocc = 0 + mo_energy = [0.08222148 0.26031248 1.21503278] +multiplicity = 3.7532117 2S+1 = 4.0016055 +E1 = -73.87648977731924 Ecoul = 19.484011195819757 +cycle= 3 E= -54.3924785814995 delta_E= -0.00328 |g|= 0.0228 |ddm|= 0.173 + CPU time for cycle= 3 10.58 sec, wall time 1.80 sec +diis-norm(errvec)=0.032209 +diis-c [-1.87937913e-04 -8.49732259e-02 -3.35387223e-01 1.42036045e+00] +alpha HOMO (B3u) = -0.569273746907578 LUMO (Ag) = 0.139606177167122 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16249598188289 LUMO = 0.139606177167122 + mo_energy = [-15.67769386 -1.16249598 0.13960618 0.65280972 0.65280972 + 1.29300134 2.38371401 2.38371401] +alpha-B1g nocc = 0 + mo_energy = [0.65280972 2.38371401] +alpha-B2g nocc = 0 + mo_energy = [0.65280972 2.38371401] +alpha-B3g nocc = 0 + mo_energy = [0.65280972 2.38371401] +alpha-B1u nocc = 1 HOMO = -0.56927374690758 LUMO = 0.156165243542294 + mo_energy = [-0.56927375 0.15616524 1.03208867] +alpha-B2u nocc = 1 HOMO = -0.569273746907581 LUMO = 0.156165243542293 + mo_energy = [-0.56927375 0.15616524 1.03208867] +alpha-B3u nocc = 1 HOMO = -0.569273746907578 LUMO = 0.156165243542294 + mo_energy = [-0.56927375 0.15616524 1.03208867] +beta-Ag nocc = 2 HOMO = -0.731490150971935 LUMO = 0.164650581947052 + mo_energy = [-15.58724513 -0.73149015 0.16465058 0.71623693 0.71623693 + 1.41126609 2.56232423 2.56232423] +beta-B1g nocc = 0 + mo_energy = [0.71623693 2.56232423] +beta-B2g nocc = 0 + mo_energy = [0.71623693 2.56232423] +beta-B3g nocc = 0 + mo_energy = [0.71623693 2.56232423] +beta-B1u nocc = 0 + mo_energy = [0.08316821 0.26525853 1.22201252] +beta-B2u nocc = 0 + mo_energy = [0.08316821 0.26525853 1.22201252] +beta-B3u nocc = 0 + mo_energy = [0.08316821 0.26525853 1.22201252] +multiplicity = 3.7563035 2S+1 = 4.0031505 +E1 = -73.90658725090493 Ecoul = 19.513416828285937 +cycle= 4 E= -54.393170422619 delta_E= -0.000692 |g|= 0.0035 |ddm|= 0.0846 + CPU time for cycle= 4 10.52 sec, wall time 1.71 sec +diis-norm(errvec)=0.00495393 +diis-c [-5.73722716e-06 1.60095245e-02 1.14471488e-01 -4.89132468e-01 + 1.35865146e+00] +alpha HOMO (B1u) = -0.570523665074809 LUMO (Ag) = 0.138994300377052 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1649018547193 LUMO = 0.138994300377052 + mo_energy = [-15.67982364 -1.16490185 0.1389943 0.65224753 0.65224753 + 1.29135699 2.38192482 2.38192482] +alpha-B1g nocc = 0 + mo_energy = [0.65224753 2.38192482] +alpha-B2g nocc = 0 + mo_energy = [0.65224753 2.38192482] +alpha-B3g nocc = 0 + mo_energy = [0.65224753 2.38192482] +alpha-B1u nocc = 1 HOMO = -0.570523665074809 LUMO = 0.155611055304251 + mo_energy = [-0.57052367 0.15561106 1.03049727] +alpha-B2u nocc = 1 HOMO = -0.57052366507481 LUMO = 0.155611055304251 + mo_energy = [-0.57052367 0.15561106 1.03049727] +alpha-B3u nocc = 1 HOMO = -0.57052366507481 LUMO = 0.155611055304252 + mo_energy = [-0.57052367 0.15561106 1.03049727] +beta-Ag nocc = 2 HOMO = -0.730578601170013 LUMO = 0.164443215929461 + mo_energy = [-15.58787098 -0.7305786 0.16444322 0.71511807 0.71511807 + 1.41063253 2.56088299 2.56088299] +beta-B1g nocc = 0 + mo_energy = [0.71511807 2.56088299] +beta-B2g nocc = 0 + mo_energy = [0.71511807 2.56088299] +beta-B3g nocc = 0 + mo_energy = [0.71511807 2.56088299] +beta-B1u nocc = 0 + mo_energy = [0.08225972 0.2646479 1.22104951] +beta-B2u nocc = 0 + mo_energy = [0.08225972 0.2646479 1.22104951] +beta-B3u nocc = 0 + mo_energy = [0.08225972 0.2646479 1.22104951] +multiplicity = 3.7570219 2S+1 = 4.0035094 +E1 = -73.91265039054585 Ecoul = 19.519467147893238 +cycle= 5 E= -54.3931832426526 delta_E= -1.28e-05 |g|= 0.000365 |ddm|= 0.00838 + CPU time for cycle= 5 10.44 sec, wall time 1.79 sec +diis-norm(errvec)=0.000516856 +diis-c [-1.70959051e-08 2.47043925e-04 -1.26045169e-02 4.96654328e-02 + -2.25550325e-01 1.18824237e+00] +alpha HOMO (B1u) = -0.570533030228585 LUMO (Ag) = 0.138979985957056 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16501298890082 LUMO = 0.138979985957056 + mo_energy = [-15.67966561 -1.16501299 0.13897999 0.65226086 0.65226086 + 1.29132974 2.38199001 2.38199001] +alpha-B1g nocc = 0 + mo_energy = [0.65226086 2.38199001] +alpha-B2g nocc = 0 + mo_energy = [0.65226086 2.38199001] +alpha-B3g nocc = 0 + mo_energy = [0.65226086 2.38199001] +alpha-B1u nocc = 1 HOMO = -0.570533030228585 LUMO = 0.155663507413379 + mo_energy = [-0.57053303 0.15566351 1.03056645] +alpha-B2u nocc = 1 HOMO = -0.570533030228585 LUMO = 0.155663507413378 + mo_energy = [-0.57053303 0.15566351 1.03056645] +alpha-B3u nocc = 1 HOMO = -0.570533030228585 LUMO = 0.155663507413378 + mo_energy = [-0.57053303 0.15566351 1.03056645] +beta-Ag nocc = 2 HOMO = -0.730523514346441 LUMO = 0.164497407766563 + mo_energy = [-15.58765254 -0.73052351 0.16449741 0.71512604 0.71512604 + 1.41079254 2.56095806 2.56095806] +beta-B1g nocc = 0 + mo_energy = [0.71512604 2.56095806] +beta-B2g nocc = 0 + mo_energy = [0.71512604 2.56095806] +beta-B3g nocc = 0 + mo_energy = [0.71512604 2.56095806] +beta-B1u nocc = 0 + mo_energy = [0.08227114 0.26470008 1.22115783] +beta-B2u nocc = 0 + mo_energy = [0.08227114 0.26470008 1.22115783] +beta-B3u nocc = 0 + mo_energy = [0.08227114 0.26470008 1.22115783] +multiplicity = 3.757075 2S+1 = 4.003536 +E1 = -73.91190631924736 Ecoul = 19.51872293003342 +cycle= 6 E= -54.3931833892139 delta_E= -1.47e-07 |g|= 1.73e-05 |ddm|= 0.00104 + CPU time for cycle= 6 10.54 sec, wall time 1.71 sec +diis-norm(errvec)=2.45286e-05 +diis-c [-1.64904232e-10 -7.04026798e-05 1.94168787e-03 -7.25931188e-03 + 3.57389575e-02 -2.00697870e-01 1.17034694e+00] +alpha HOMO (B1u) = -0.570533688849134 LUMO (Ag) = 0.138978862218311 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16501563720171 LUMO = 0.138978862218311 + mo_energy = [-15.67966994 -1.16501564 0.13897886 0.65225967 0.65225967 + 1.2913269 2.38198948 2.38198948] +alpha-B1g nocc = 0 + mo_energy = [0.65225967 2.38198948] +alpha-B2g nocc = 0 + mo_energy = [0.65225967 2.38198948] +alpha-B3g nocc = 0 + mo_energy = [0.65225967 2.38198948] +alpha-B1u nocc = 1 HOMO = -0.570533688849134 LUMO = 0.155663801642743 + mo_energy = [-0.57053369 0.1556638 1.03056709] +alpha-B2u nocc = 1 HOMO = -0.570533688849134 LUMO = 0.155663801642743 + mo_energy = [-0.57053369 0.1556638 1.03056709] +alpha-B3u nocc = 1 HOMO = -0.570533688849135 LUMO = 0.155663801642743 + mo_energy = [-0.57053369 0.1556638 1.03056709] +beta-Ag nocc = 2 HOMO = -0.730523547490656 LUMO = 0.164494339364448 + mo_energy = [-15.58765966 -0.73052355 0.16449434 0.71512622 0.71512622 + 1.41078571 2.56095512 2.56095512] +beta-B1g nocc = 0 + mo_energy = [0.71512622 2.56095512] +beta-B2g nocc = 0 + mo_energy = [0.71512622 2.56095512] +beta-B3g nocc = 0 + mo_energy = [0.71512622 2.56095512] +beta-B1u nocc = 0 + mo_energy = [0.08227251 0.26469696 1.22115461] +beta-B2u nocc = 0 + mo_energy = [0.08227251 0.26469696 1.22115461] +beta-B3u nocc = 0 + mo_energy = [0.08227251 0.26469696 1.22115461] +multiplicity = 3.7570722 2S+1 = 4.0035345 +E1 = -73.91190561477738 Ecoul = 19.518722225138962 +cycle= 7 E= -54.3931833896384 delta_E= -4.24e-10 |g|= 1.56e-06 |ddm|= 2.89e-05 + CPU time for cycle= 7 11.39 sec, wall time 2.21 sec +diis-norm(errvec)=2.21166e-06 +diis-c [-1.53870629e-13 5.10971321e-06 -1.77069258e-04 6.42351171e-04 + -2.86610457e-03 1.72848358e-02 -1.58206292e-01 1.14331717e+00] +alpha HOMO (B2u) = -0.570532157510374 LUMO (Ag) = 0.138978818776044 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16501421866911 LUMO = 0.138978818776044 + mo_energy = [-15.67966814 -1.16501422 0.13897882 0.6522599 0.6522599 + 1.29132759 2.38199046 2.38199046] +alpha-B1g nocc = 0 + mo_energy = [0.6522599 2.38199046] +alpha-B2g nocc = 0 + mo_energy = [0.6522599 2.38199046] +alpha-B3g nocc = 0 + mo_energy = [0.6522599 2.38199046] +alpha-B1u nocc = 1 HOMO = -0.570532157510375 LUMO = 0.155663698250169 + mo_energy = [-0.57053216 0.1556637 1.03056749] +alpha-B2u nocc = 1 HOMO = -0.570532157510374 LUMO = 0.155663698250168 + mo_energy = [-0.57053216 0.1556637 1.03056749] +alpha-B3u nocc = 1 HOMO = -0.570532157510376 LUMO = 0.155663698250169 + mo_energy = [-0.57053216 0.1556637 1.03056749] +beta-Ag nocc = 2 HOMO = -0.730525107941556 LUMO = 0.164494656696035 + mo_energy = [-15.58765768 -0.73052511 0.16449466 0.71512654 0.71512654 + 1.41078688 2.5609557 2.5609557 ] +beta-B1g nocc = 0 + mo_energy = [0.71512654 2.5609557 ] +beta-B2g nocc = 0 + mo_energy = [0.71512654 2.5609557 ] +beta-B3g nocc = 0 + mo_energy = [0.71512654 2.5609557 ] +beta-B1u nocc = 0 + mo_energy = [0.08227292 0.26469704 1.22115546] +beta-B2u nocc = 0 + mo_energy = [0.08227292 0.26469704 1.22115546] +beta-B3u nocc = 0 + mo_energy = [0.08227292 0.26469704 1.22115546] +multiplicity = 3.7570718 2S+1 = 4.0035344 +E1 = -73.91190493642772 Ecoul = 19.518721546785713 +cycle= 8 E= -54.393183389642 delta_E= -3.58e-12 |g|= 5.54e-08 |ddm|= 3.09e-06 + CPU time for cycle= 8 10.53 sec, wall time 1.68 sec +diis-norm(errvec)=7.83555e-08 +diis-c [-2.37621279e-15 -4.71463993e-07 1.71667767e-05 -6.03211790e-05 + 2.59971743e-04 -1.65979331e-03 1.62037470e-02 -1.34652511e-01 + 1.11989221e+00] +alpha HOMO (B2u) = -0.570532218275949 LUMO (Ag) = 0.138978810615743 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16501425998878 LUMO = 0.138978810615743 + mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 + 1.29132757 2.38199042 2.38199042] +alpha-B1g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B2g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B3g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B1u nocc = 1 HOMO = -0.57053221827595 LUMO = 0.155663702384678 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B2u nocc = 1 HOMO = -0.570532218275949 LUMO = 0.155663702384678 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B3u nocc = 1 HOMO = -0.57053221827595 LUMO = 0.155663702384678 + mo_energy = [-0.57053222 0.1556637 1.03056747] +beta-Ag nocc = 2 HOMO = -0.730525013336993 LUMO = 0.164494616992496 + mo_energy = [-15.58765773 -0.73052501 0.16449462 0.71512652 0.71512652 + 1.41078678 2.56095567 2.56095567] +beta-B1g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B2g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B3g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B1u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B2u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B3u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +multiplicity = 3.7570718 2S+1 = 4.0035344 +E1 = -73.91190492980172 Ecoul = 19.518721540159707 +cycle= 9 E= -54.393183389642 delta_E= -1.42e-14 |g|= 5.03e-09 |ddm|= 5.76e-08 + CPU time for cycle= 9 10.33 sec, wall time 1.71 sec +diis-norm(errvec)=7.11634e-09 +Linear dependence found in DIIS error vectors. +diis-c [-8.18329671e-16 5.36287907e-01 4.04097611e-06 -1.39554252e-05 + 5.23156907e-05 -3.43214890e-04 3.99137764e-03 -3.98206769e-02 + 4.99842206e-01] +alpha HOMO (B2u) = -0.570532216110589 LUMO (Ag) = 0.138978809850746 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16501425859385 LUMO = 0.138978809850746 + mo_energy = [-15.6796682 -1.16501426 0.13897881 0.65225988 0.65225988 + 1.29132757 2.38199042 2.38199042] +alpha-B1g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B2g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B3g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B1u nocc = 1 HOMO = -0.570532216110589 LUMO = 0.155663701401304 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B2u nocc = 1 HOMO = -0.570532216110589 LUMO = 0.155663701401303 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B3u nocc = 1 HOMO = -0.570532216110589 LUMO = 0.155663701401303 + mo_energy = [-0.57053222 0.1556637 1.03056747] +beta-Ag nocc = 2 HOMO = -0.73052502395118 LUMO = 0.164494619066598 + mo_energy = [-15.58765773 -0.73052502 0.16449462 0.71512652 0.71512652 + 1.41078679 2.56095567 2.56095567] +beta-B1g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B2g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B3g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B1u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B2u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B3u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +multiplicity = 3.7570718 2S+1 = 4.0035344 +E1 = -73.91190493049812 Ecoul = 19.518721540856134 +cycle= 10 E= -54.393183389642 delta_E= 2.84e-14 |g|= 3.73e-09 |ddm|= 4.88e-09 + CPU time for cycle= 10 10.68 sec, wall time 1.79 sec +diis-norm(errvec)=5.27878e-09 +Linear dependence found in DIIS error vectors. +diis-c [-4.83403076e-16 3.41777780e-01 3.41944939e-01 7.41785873e-07 + -6.47478741e-06 -4.75774015e-07 7.88818166e-04 -1.39155432e-02 + 3.29410215e-01] +alpha HOMO (B2u) = -0.570532214361883 LUMO (Ag) = 0.138978810212891 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16501425626861 LUMO = 0.138978810212891 + mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 + 1.29132757 2.38199043 2.38199043] +alpha-B1g nocc = 0 + mo_energy = [0.65225988 2.38199043] +alpha-B2g nocc = 0 + mo_energy = [0.65225988 2.38199043] +alpha-B3g nocc = 0 + mo_energy = [0.65225988 2.38199043] +alpha-B1u nocc = 1 HOMO = -0.570532214361884 LUMO = 0.155663701735511 + mo_energy = [-0.57053221 0.1556637 1.03056747] +alpha-B2u nocc = 1 HOMO = -0.570532214361883 LUMO = 0.155663701735511 + mo_energy = [-0.57053221 0.1556637 1.03056747] +alpha-B3u nocc = 1 HOMO = -0.570532214361883 LUMO = 0.155663701735511 + mo_energy = [-0.57053221 0.1556637 1.03056747] +beta-Ag nocc = 2 HOMO = -0.730525025322788 LUMO = 0.164494620095385 + mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 + 1.41078679 2.56095567 2.56095567] +beta-B1g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B2g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B3g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B1u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B2u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B3u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +multiplicity = 3.7570718 2S+1 = 4.0035344 +E1 = -73.91190492456573 Ecoul = 19.518721534923742 +cycle= 11 E= -54.393183389642 delta_E= 0 |g|= 3.02e-09 |ddm|= 3.47e-09 + CPU time for cycle= 11 10.94 sec, wall time 1.81 sec +diis-norm(errvec)=4.26405e-09 +Linear dependence found in DIIS error vectors. +diis-c [-4.31882271e-16 2.51835615e-01 2.51947239e-01 2.52124454e-01 + -1.12364646e-06 -7.36051997e-06 6.77908584e-05 -4.61043736e-03 + 2.48643823e-01] +alpha HOMO (B2u) = -0.570532215188628 LUMO (Ag) = 0.138978810375414 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16501425656156 LUMO = 0.138978810375414 + mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 + 1.29132757 2.38199042 2.38199042] +alpha-B1g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B2g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B3g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B1u nocc = 1 HOMO = -0.570532215188629 LUMO = 0.155663701749166 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B2u nocc = 1 HOMO = -0.570532215188628 LUMO = 0.155663701749166 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B3u nocc = 1 HOMO = -0.570532215188628 LUMO = 0.155663701749166 + mo_energy = [-0.57053222 0.1556637 1.03056747] +beta-Ag nocc = 2 HOMO = -0.730525024688466 LUMO = 0.164494620310427 + mo_energy = [-15.58765773 -0.73052502 0.16449462 0.71512652 0.71512652 + 1.41078679 2.56095567 2.56095567] +beta-B1g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B2g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B3g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B1u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B2u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B3u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +multiplicity = 3.7570718 2S+1 = 4.0035344 +E1 = -73.91190492717907 Ecoul = 19.518721537537076 +cycle= 12 E= -54.393183389642 delta_E= 0 |g|= 3.34e-09 |ddm|= 6.19e-09 + CPU time for cycle= 12 10.59 sec, wall time 1.79 sec +diis-norm(errvec)=4.71836e-09 +Linear dependence found in DIIS error vectors. +diis-c [-3.09801349e-16 2.00543590e-01 2.00590326e-01 2.00850729e-01 + 2.00835329e-01 -9.52846275e-06 -5.26829672e-06 -2.35340863e-03 + 1.99548231e-01] +alpha HOMO (B2u) = -0.570532215607634 LUMO (Ag) = 0.138978810159103 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1650142570395 LUMO = 0.138978810159103 + mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 + 1.29132757 2.38199042 2.38199042] +alpha-B1g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B2g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B3g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B1u nocc = 1 HOMO = -0.570532215607635 LUMO = 0.155663701690324 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B2u nocc = 1 HOMO = -0.570532215607634 LUMO = 0.155663701690323 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B3u nocc = 1 HOMO = -0.570532215607635 LUMO = 0.155663701690323 + mo_energy = [-0.57053222 0.1556637 1.03056747] +beta-Ag nocc = 2 HOMO = -0.730525026110304 LUMO = 0.164494620134259 + mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 + 1.41078679 2.56095567 2.56095567] +beta-B1g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B2g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B3g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B1u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B2u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B3u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +multiplicity = 3.7570718 2S+1 = 4.0035344 +E1 = -73.91190492621209 Ecoul = 19.51872153657009 +cycle= 13 E= -54.393183389642 delta_E= -7.11e-15 |g|= 2.61e-09 |ddm|= 4.13e-09 + CPU time for cycle= 13 10.26 sec, wall time 1.70 sec +diis-norm(errvec)=3.68651e-09 +Linear dependence found in DIIS error vectors. +diis-c [-1.06721358e-15 1.66652721e-01 1.66738411e-01 1.66892958e-01 + 1.66882946e-01 1.66883621e-01 -1.42520063e-04 -7.31037971e-04 + 1.66822900e-01] +alpha HOMO (B3u) = -0.570532214931968 LUMO (Ag) = 0.138978810271446 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16501425600033 LUMO = 0.138978810271446 + mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 + 1.29132757 2.38199042 2.38199042] +alpha-B1g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B2g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B3g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B1u nocc = 1 HOMO = -0.570532214931968 LUMO = 0.15566370173298 + mo_energy = [-0.57053221 0.1556637 1.03056747] +alpha-B2u nocc = 1 HOMO = -0.570532214931968 LUMO = 0.15566370173298 + mo_energy = [-0.57053221 0.1556637 1.03056747] +alpha-B3u nocc = 1 HOMO = -0.570532214931968 LUMO = 0.15566370173298 + mo_energy = [-0.57053221 0.1556637 1.03056747] +beta-Ag nocc = 2 HOMO = -0.730525025743951 LUMO = 0.164494620156992 + mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 + 1.41078679 2.56095567 2.56095567] +beta-B1g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B2g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B3g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B1u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B2u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B3u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +multiplicity = 3.7570718 2S+1 = 4.0035344 +E1 = -73.91190492500156 Ecoul = 19.518721535359564 +cycle= 14 E= -54.393183389642 delta_E= -7.11e-15 |g|= 2.5e-09 |ddm|= 2.45e-09 + CPU time for cycle= 14 10.81 sec, wall time 1.80 sec +diis-norm(errvec)=3.53834e-09 +Linear dependence found in DIIS error vectors. +diis-c [-2.28871317e-16 1.43244126e-01 1.43247290e-01 1.43297583e-01 + 1.43273201e-01 1.43286789e-01 1.43315399e-01 -1.66811035e-03 + 1.42003723e-01] +alpha HOMO (B3u) = -0.570532215088893 LUMO (Ag) = 0.138978810234981 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16501425600577 LUMO = 0.138978810234981 + mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 + 1.29132757 2.38199042 2.38199042] +alpha-B1g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B2g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B3g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B1u nocc = 1 HOMO = -0.570532215088893 LUMO = 0.155663701713125 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B2u nocc = 1 HOMO = -0.570532215088893 LUMO = 0.155663701713125 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B3u nocc = 1 HOMO = -0.570532215088893 LUMO = 0.155663701713125 + mo_energy = [-0.57053222 0.1556637 1.03056747] +beta-Ag nocc = 2 HOMO = -0.730525025866736 LUMO = 0.164494620135702 + mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 + 1.41078679 2.56095567 2.56095567] +beta-B1g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B2g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B3g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B1u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B2u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B3u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +multiplicity = 3.7570718 2S+1 = 4.0035344 +E1 = -73.91190492493867 Ecoul = 19.518721535296667 +cycle= 15 E= -54.393183389642 delta_E= 0 |g|= 2.32e-09 |ddm|= 9.16e-10 + CPU time for cycle= 15 10.53 sec, wall time 1.79 sec +diis-norm(errvec)=3.27732e-09 +Linear dependence found in DIIS error vectors. +diis-c [9.95255666e-17 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570532215263055 LUMO (Ag) = 0.13897881020847 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1650142562204 LUMO = 0.13897881020847 + mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 + 1.29132757 2.38199042 2.38199042] +alpha-B1g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B2g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B3g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B1u nocc = 1 HOMO = -0.570532215263055 LUMO = 0.15566370169176 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B2u nocc = 1 HOMO = -0.570532215263055 LUMO = 0.15566370169176 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B3u nocc = 1 HOMO = -0.570532215263055 LUMO = 0.15566370169176 + mo_energy = [-0.57053222 0.1556637 1.03056747] +beta-Ag nocc = 2 HOMO = -0.730525025332688 LUMO = 0.164494620176844 + mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 + 1.41078679 2.56095567 2.56095567] +beta-B1g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B2g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B3g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B1u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B2u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B3u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +multiplicity = 3.7570718 2S+1 = 4.0035344 +E1 = -73.91190492509283 Ecoul = 19.518721535450833 +cycle= 16 E= -54.393183389642 delta_E= 1.42e-14 |g|= 2.39e-09 |ddm|= 1.55e-09 + CPU time for cycle= 16 10.36 sec, wall time 1.70 sec +diis-norm(errvec)=3.3822e-09 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570532215308785 LUMO (Ag) = 0.138978809768667 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16501425638006 LUMO = 0.138978809768667 + mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 + 1.29132757 2.38199042 2.38199042] +alpha-B1g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B2g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B3g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B1u nocc = 1 HOMO = -0.570532215308785 LUMO = 0.155663701578099 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B2u nocc = 1 HOMO = -0.570532215308785 LUMO = 0.1556637015781 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B3u nocc = 1 HOMO = -0.570532215308785 LUMO = 0.1556637015781 + mo_energy = [-0.57053222 0.1556637 1.03056747] +beta-Ag nocc = 2 HOMO = -0.730525026566907 LUMO = 0.164494619978031 + mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 + 1.41078679 2.56095567 2.56095567] +beta-B1g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B2g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B3g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B1u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B2u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B3u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +multiplicity = 3.7570718 2S+1 = 4.0035344 +E1 = -73.91190492280018 Ecoul = 19.518721533158136 +cycle= 17 E= -54.393183389642 delta_E= -4.97e-14 |g|= 8.1e-10 |ddm|= 1.99e-09 + CPU time for cycle= 17 10.89 sec, wall time 1.80 sec +diis-norm(errvec)=1.14501e-09 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570532215404308 LUMO (Ag) = 0.138978809745707 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1650142564154 LUMO = 0.138978809745707 + mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 + 1.29132757 2.38199042 2.38199042] +alpha-B1g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B2g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B3g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B1u nocc = 1 HOMO = -0.570532215404308 LUMO = 0.15566370156685 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B2u nocc = 1 HOMO = -0.570532215404308 LUMO = 0.15566370156685 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B3u nocc = 1 HOMO = -0.570532215404308 LUMO = 0.15566370156685 + mo_energy = [-0.57053222 0.1556637 1.03056747] +beta-Ag nocc = 2 HOMO = -0.730525026689931 LUMO = 0.164494619962951 + mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 + 1.41078679 2.56095567 2.56095567] +beta-B1g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B2g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B3g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B1u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B2u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B3u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +multiplicity = 3.7570718 2S+1 = 4.0035344 +E1 = -73.91190492277738 Ecoul = 19.51872153313537 +cycle= 18 E= -54.393183389642 delta_E= 2.84e-14 |g|= 7.09e-10 |ddm|= 2.6e-10 + CPU time for cycle= 18 10.98 sec, wall time 1.92 sec +diis-norm(errvec)=1.00333e-09 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.57053221549603 LUMO (Ag) = 0.138978809720985 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16501425648118 LUMO = 0.138978809720985 + mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 + 1.29132757 2.38199042 2.38199042] +alpha-B1g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B2g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B3g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B1u nocc = 1 HOMO = -0.57053221549603 LUMO = 0.155663701556618 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B2u nocc = 1 HOMO = -0.570532215496031 LUMO = 0.155663701556619 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B3u nocc = 1 HOMO = -0.57053221549603 LUMO = 0.155663701556618 + mo_energy = [-0.57053222 0.1556637 1.03056747] +beta-Ag nocc = 2 HOMO = -0.730525026820141 LUMO = 0.164494619947843 + mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 + 1.41078679 2.56095567 2.56095567] +beta-B1g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B2g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B3g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B1u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B2u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B3u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +multiplicity = 3.7570718 2S+1 = 4.0035344 +E1 = -73.91190492277718 Ecoul = 19.518721533135185 +cycle= 19 E= -54.393183389642 delta_E= 1.42e-14 |g|= 6.28e-10 |ddm|= 1.32e-10 + CPU time for cycle= 19 10.73 sec, wall time 1.77 sec +diis-norm(errvec)=8.88663e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570532215527673 LUMO (Ag) = 0.138978809704195 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16501425649109 LUMO = 0.138978809704195 + mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 + 1.29132757 2.38199042 2.38199042] +alpha-B1g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B2g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B3g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B1u nocc = 1 HOMO = -0.570532215527673 LUMO = 0.155663701550065 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B2u nocc = 1 HOMO = -0.570532215527673 LUMO = 0.155663701550065 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B3u nocc = 1 HOMO = -0.570532215527673 LUMO = 0.155663701550065 + mo_energy = [-0.57053222 0.1556637 1.03056747] +beta-Ag nocc = 2 HOMO = -0.7305250268666 LUMO = 0.164494619940365 + mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 + 1.41078679 2.56095567 2.56095567] +beta-B1g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B2g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B3g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B1u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B2u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B3u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +multiplicity = 3.7570718 2S+1 = 4.0035344 +E1 = -73.911904922719 Ecoul = 19.51872153307699 +cycle= 20 E= -54.393183389642 delta_E= -1.42e-14 |g|= 5.73e-10 |ddm|= 7.7e-11 + CPU time for cycle= 20 10.55 sec, wall time 1.71 sec +diis-norm(errvec)=8.10361e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570532215564668 LUMO (Ag) = 0.138978809676754 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16501425652528 LUMO = 0.138978809676754 + mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 + 1.29132757 2.38199042 2.38199042] +alpha-B1g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B2g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B3g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B1u nocc = 1 HOMO = -0.570532215564668 LUMO = 0.155663701542151 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B2u nocc = 1 HOMO = -0.570532215564669 LUMO = 0.155663701542151 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B3u nocc = 1 HOMO = -0.570532215564668 LUMO = 0.155663701542151 + mo_energy = [-0.57053222 0.1556637 1.03056747] +beta-Ag nocc = 2 HOMO = -0.730525027008052 LUMO = 0.16449461992184 + mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 + 1.41078679 2.56095567 2.56095567] +beta-B1g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B2g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B3g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B1u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B2u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B3u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +multiplicity = 3.7570718 2S+1 = 4.0035344 +E1 = -73.91190492258019 Ecoul = 19.51872153293819 +cycle= 21 E= -54.393183389642 delta_E= 7.11e-15 |g|= 4.65e-10 |ddm|= 3.55e-10 + CPU time for cycle= 21 10.50 sec, wall time 1.79 sec +diis-norm(errvec)=6.57811e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570532215602961 LUMO (Ag) = 0.138978809655074 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16501425655862 LUMO = 0.138978809655074 + mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 + 1.29132757 2.38199042 2.38199042] +alpha-B1g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B2g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B3g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B1u nocc = 1 HOMO = -0.570532215602961 LUMO = 0.155663701535168 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B2u nocc = 1 HOMO = -0.570532215602961 LUMO = 0.155663701535169 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B3u nocc = 1 HOMO = -0.570532215602961 LUMO = 0.155663701535168 + mo_energy = [-0.57053222 0.1556637 1.03056747] +beta-Ag nocc = 2 HOMO = -0.730525027101573 LUMO = 0.164494619909383 + mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 + 1.41078679 2.56095567 2.56095567] +beta-B1g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B2g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B3g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B1u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B2u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B3u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +multiplicity = 3.7570718 2S+1 = 4.0035344 +E1 = -73.91190492250361 Ecoul = 19.51872153286161 +cycle= 22 E= -54.393183389642 delta_E= 0 |g|= 3.92e-10 |ddm|= 1.68e-10 + CPU time for cycle= 22 10.51 sec, wall time 1.71 sec +diis-norm(errvec)=5.54351e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570532215633252 LUMO (Ag) = 0.138978809633011 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16501425659248 LUMO = 0.138978809633011 + mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 + 1.29132757 2.38199042 2.38199042] +alpha-B1g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B2g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B3g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B1u nocc = 1 HOMO = -0.570532215633252 LUMO = 0.155663701528261 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B2u nocc = 1 HOMO = -0.570532215633253 LUMO = 0.155663701528262 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B3u nocc = 1 HOMO = -0.570532215633252 LUMO = 0.155663701528261 + mo_energy = [-0.57053222 0.1556637 1.03056747] +beta-Ag nocc = 2 HOMO = -0.730525027168387 LUMO = 0.164494619899366 + mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 + 1.41078679 2.56095567 2.56095567] +beta-B1g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B2g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B3g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B1u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B2u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B3u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +multiplicity = 3.7570718 2S+1 = 4.0035344 +E1 = -73.9119049224257 Ecoul = 19.518721532783673 +cycle= 23 E= -54.393183389642 delta_E= -2.84e-14 |g|= 3.3e-10 |ddm|= 8.63e-11 + CPU time for cycle= 23 10.66 sec, wall time 1.80 sec +diis-norm(errvec)=4.66005e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570532215661425 LUMO (Ag) = 0.138978809610975 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16501425662888 LUMO = 0.138978809610975 + mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 + 1.29132757 2.38199042 2.38199042] +alpha-B1g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B2g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B3g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B1u nocc = 1 HOMO = -0.570532215661425 LUMO = 0.15566370152162 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B2u nocc = 1 HOMO = -0.570532215661426 LUMO = 0.15566370152162 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B3u nocc = 1 HOMO = -0.570532215661425 LUMO = 0.15566370152162 + mo_energy = [-0.57053222 0.1556637 1.03056747] +beta-Ag nocc = 2 HOMO = -0.730525027236703 LUMO = 0.164494619889346 + mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 + 1.41078679 2.56095567 2.56095567] +beta-B1g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B2g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B3g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B1u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B2u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B3u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +multiplicity = 3.7570718 2S+1 = 4.0035344 +E1 = -73.91190492234853 Ecoul = 19.518721532706508 +cycle= 24 E= -54.393183389642 delta_E= 1.42e-14 |g|= 2.71e-10 |ddm|= 8.83e-11 + CPU time for cycle= 24 11.14 sec, wall time 1.93 sec +diis-norm(errvec)=3.82606e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.57053221568006 LUMO (Ag) = 0.138978809588289 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16501425665451 LUMO = 0.138978809588289 + mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 + 1.29132757 2.38199042 2.38199042] +alpha-B1g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B2g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B3g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B1u nocc = 1 HOMO = -0.57053221568006 LUMO = 0.155663701515616 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B2u nocc = 1 HOMO = -0.570532215680061 LUMO = 0.155663701515616 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B3u nocc = 1 HOMO = -0.570532215680061 LUMO = 0.155663701515615 + mo_energy = [-0.57053222 0.1556637 1.03056747] +beta-Ag nocc = 2 HOMO = -0.730525027338858 LUMO = 0.164494619875814 + mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 + 1.41078679 2.56095567 2.56095567] +beta-B1g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B2g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B3g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B1u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B2u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B3u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +multiplicity = 3.7570718 2S+1 = 4.0035344 +E1 = -73.9119049222375 Ecoul = 19.518721532595507 +cycle= 25 E= -54.393183389642 delta_E= 2.84e-14 |g|= 1.87e-10 |ddm|= 2.19e-10 + CPU time for cycle= 25 10.34 sec, wall time 1.67 sec +diis-norm(errvec)=2.64147e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.57053221568434 LUMO (Ag) = 0.138978809582643 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16501425665667 LUMO = 0.138978809582643 + mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 + 1.29132757 2.38199042 2.38199042] +alpha-B1g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B2g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B3g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B1u nocc = 1 HOMO = -0.57053221568434 LUMO = 0.155663701513988 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B2u nocc = 1 HOMO = -0.570532215684341 LUMO = 0.155663701513988 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B3u nocc = 1 HOMO = -0.57053221568434 LUMO = 0.155663701513988 + mo_energy = [-0.57053222 0.1556637 1.03056747] +beta-Ag nocc = 2 HOMO = -0.730525027365223 LUMO = 0.164494619872148 + mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 + 1.41078679 2.56095567 2.56095567] +beta-B1g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B2g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B3g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B1u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B2u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B3u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +multiplicity = 3.7570718 2S+1 = 4.0035344 +E1 = -73.91190492220073 Ecoul = 19.518721532558743 +cycle= 26 E= -54.393183389642 delta_E= 0 |g|= 1.63e-10 |ddm|= 6.56e-11 + CPU time for cycle= 26 10.70 sec, wall time 1.80 sec +diis-norm(errvec)=2.31182e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570532215688153 LUMO (Ag) = 0.138978809577289 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16501425666023 LUMO = 0.138978809577289 + mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 + 1.29132757 2.38199042 2.38199042] +alpha-B1g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B2g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B3g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B1u nocc = 1 HOMO = -0.570532215688153 LUMO = 0.15566370151253 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B2u nocc = 1 HOMO = -0.570532215688154 LUMO = 0.155663701512531 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B3u nocc = 1 HOMO = -0.570532215688153 LUMO = 0.15566370151253 + mo_energy = [-0.57053222 0.1556637 1.03056747] +beta-Ag nocc = 2 HOMO = -0.730525027390723 LUMO = 0.16449461986867 + mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 + 1.41078679 2.56095567 2.56095567] +beta-B1g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B2g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B3g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B1u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B2u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B3u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +multiplicity = 3.7570718 2S+1 = 4.0035344 +E1 = -73.91190492216725 Ecoul = 19.51872153252525 +cycle= 27 E= -54.393183389642 delta_E= -1.42e-14 |g|= 1.42e-10 |ddm|= 6.47e-11 + CPU time for cycle= 27 10.75 sec, wall time 1.80 sec +diis-norm(errvec)=2.00398e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570532215692055 LUMO (Ag) = 0.138978809572256 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1650142566648 LUMO = 0.138978809572256 + mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 + 1.29132757 2.38199042 2.38199042] +alpha-B1g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B2g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B3g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B1u nocc = 1 HOMO = -0.570532215692055 LUMO = 0.155663701511194 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B2u nocc = 1 HOMO = -0.570532215692056 LUMO = 0.155663701511194 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B3u nocc = 1 HOMO = -0.570532215692055 LUMO = 0.155663701511194 + mo_energy = [-0.57053222 0.1556637 1.03056747] +beta-Ag nocc = 2 HOMO = -0.730525027415469 LUMO = 0.164494619865367 + mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 + 1.41078679 2.56095567 2.56095567] +beta-B1g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B2g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B3g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B1u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B2u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B3u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +multiplicity = 3.7570718 2S+1 = 4.0035344 +E1 = -73.91190492213725 Ecoul = 19.518721532495235 +cycle= 28 E= -54.393183389642 delta_E= -1.42e-14 |g|= 1.21e-10 |ddm|= 6.29e-11 + CPU time for cycle= 28 10.22 sec, wall time 1.70 sec +diis-norm(errvec)=1.71689e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570532215695176 LUMO (Ag) = 0.13897880956759 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16501425666917 LUMO = 0.13897880956759 + mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 + 1.29132757 2.38199042 2.38199042] +alpha-B1g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B2g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B3g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B1u nocc = 1 HOMO = -0.570532215695176 LUMO = 0.155663701510019 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B2u nocc = 1 HOMO = -0.570532215695176 LUMO = 0.155663701510019 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B3u nocc = 1 HOMO = -0.570532215695176 LUMO = 0.155663701510019 + mo_energy = [-0.57053222 0.1556637 1.03056747] +beta-Ag nocc = 2 HOMO = -0.730525027439722 LUMO = 0.164494619862173 + mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 + 1.41078679 2.56095567 2.56095567] +beta-B1g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B2g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B3g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B1u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B2u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B3u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +multiplicity = 3.7570718 2S+1 = 4.0035344 +E1 = -73.91190492210816 Ecoul = 19.51872153246618 +cycle= 29 E= -54.393183389642 delta_E= 3.55e-14 |g|= 1.02e-10 |ddm|= 6.53e-11 + CPU time for cycle= 29 10.73 sec, wall time 1.79 sec +diis-norm(errvec)=1.43577e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570532215697882 LUMO (Ag) = 0.138978809563712 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16501425667311 LUMO = 0.138978809563712 + mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 + 1.29132757 2.38199042 2.38199042] +alpha-B1g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B2g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B3g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B1u nocc = 1 HOMO = -0.570532215697882 LUMO = 0.15566370150903 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B2u nocc = 1 HOMO = -0.570532215697883 LUMO = 0.15566370150903 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B3u nocc = 1 HOMO = -0.570532215697883 LUMO = 0.15566370150903 + mo_energy = [-0.57053222 0.1556637 1.03056747] +beta-Ag nocc = 2 HOMO = -0.730525027458949 LUMO = 0.164494619859628 + mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 + 1.41078679 2.56095567 2.56095567] +beta-B1g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B2g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B3g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B1u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B2u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B3u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +multiplicity = 3.7570718 2S+1 = 4.0035343 +E1 = -73.91190492208524 Ecoul = 19.518721532443216 +cycle= 30 E= -54.393183389642 delta_E= -4.26e-14 |g|= 8.6e-11 |ddm|= 4.95e-11 + CPU time for cycle= 30 10.60 sec, wall time 1.80 sec +diis-norm(errvec)=1.21665e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570532215700197 LUMO (Ag) = 0.138978809560387 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16501425667676 LUMO = 0.138978809560387 + mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 + 1.29132757 2.38199042 2.38199042] +alpha-B1g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B2g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B3g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B1u nocc = 1 HOMO = -0.570532215700197 LUMO = 0.155663701508196 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B2u nocc = 1 HOMO = -0.570532215700197 LUMO = 0.155663701508196 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B3u nocc = 1 HOMO = -0.570532215700197 LUMO = 0.155663701508196 + mo_energy = [-0.57053222 0.1556637 1.03056747] +beta-Ag nocc = 2 HOMO = -0.730525027475673 LUMO = 0.164494619857434 + mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 + 1.41078679 2.56095567 2.56095567] +beta-B1g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B2g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B3g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B1u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B2u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B3u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +multiplicity = 3.7570718 2S+1 = 4.0035343 +E1 = -73.91190492206576 Ecoul = 19.518721532423747 +cycle= 31 E= -54.393183389642 delta_E= 1.42e-14 |g|= 7.28e-11 |ddm|= 4.31e-11 + CPU time for cycle= 31 10.72 sec, wall time 1.80 sec +diis-norm(errvec)=1.02989e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570532215701831 LUMO (Ag) = 0.138978809557685 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16501425667951 LUMO = 0.138978809557685 + mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 + 1.29132757 2.38199042 2.38199042] +alpha-B1g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B2g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B3g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B1u nocc = 1 HOMO = -0.570532215701831 LUMO = 0.155663701507549 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B2u nocc = 1 HOMO = -0.570532215701831 LUMO = 0.155663701507549 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B3u nocc = 1 HOMO = -0.570532215701831 LUMO = 0.155663701507549 + mo_energy = [-0.57053222 0.1556637 1.03056747] +beta-Ag nocc = 2 HOMO = -0.73052502749058 LUMO = 0.164494619855517 + mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 + 1.41078679 2.56095567 2.56095567] +beta-B1g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B2g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B3g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B1u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B2u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B3u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +multiplicity = 3.7570718 2S+1 = 4.0035343 +E1 = -73.9119049220488 Ecoul = 19.518721532406786 +cycle= 32 E= -54.393183389642 delta_E= -7.11e-15 |g|= 6.1e-11 |ddm|= 4.07e-11 + CPU time for cycle= 32 10.30 sec, wall time 1.75 sec +diis-norm(errvec)=8.62562e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570532215702858 LUMO (Ag) = 0.138978809555631 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1650142566813 LUMO = 0.138978809555631 + mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 + 1.29132757 2.38199042 2.38199042] +alpha-B1g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B2g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B3g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B1u nocc = 1 HOMO = -0.570532215702858 LUMO = 0.155663701507086 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B2u nocc = 1 HOMO = -0.570532215702858 LUMO = 0.155663701507086 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B3u nocc = 1 HOMO = -0.570532215702858 LUMO = 0.155663701507086 + mo_energy = [-0.57053222 0.1556637 1.03056747] +beta-Ag nocc = 2 HOMO = -0.730525027503492 LUMO = 0.164494619853897 + mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 + 1.41078679 2.56095567 2.56095567] +beta-B1g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B2g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B3g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B1u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B2u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B3u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +multiplicity = 3.7570718 2S+1 = 4.0035343 +E1 = -73.91190492203458 Ecoul = 19.518721532392572 +cycle= 33 E= -54.393183389642 delta_E= 1.42e-14 |g|= 5.05e-11 |ddm|= 3.78e-11 + CPU time for cycle= 33 11.13 sec, wall time 1.86 sec +diis-norm(errvec)=7.14773e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570532215703552 LUMO (Ag) = 0.138978809554342 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1650142566824 LUMO = 0.138978809554342 + mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 + 1.29132757 2.38199042 2.38199042] +alpha-B1g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B2g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B3g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B1u nocc = 1 HOMO = -0.570532215703552 LUMO = 0.155663701506799 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B2u nocc = 1 HOMO = -0.570532215703552 LUMO = 0.155663701506799 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B3u nocc = 1 HOMO = -0.570532215703552 LUMO = 0.155663701506799 + mo_energy = [-0.57053222 0.1556637 1.03056747] +beta-Ag nocc = 2 HOMO = -0.730525027512114 LUMO = 0.164494619852825 + mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 + 1.41078679 2.56095567 2.56095567] +beta-B1g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B2g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B3g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B1u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B2u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B3u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +multiplicity = 3.7570718 2S+1 = 4.0035343 +E1 = -73.91190492202526 Ecoul = 19.518721532383257 +cycle= 34 E= -54.393183389642 delta_E= 0 |g|= 4.36e-11 |ddm|= 2.6e-11 + CPU time for cycle= 34 10.78 sec, wall time 1.79 sec +diis-norm(errvec)=6.1599e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570532215704055 LUMO (Ag) = 0.138978809553228 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16501425668334 LUMO = 0.138978809553228 + mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 + 1.29132757 2.38199042 2.38199042] +alpha-B1g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B2g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B3g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B1u nocc = 1 HOMO = -0.570532215704055 LUMO = 0.15566370150656 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B2u nocc = 1 HOMO = -0.570532215704056 LUMO = 0.15566370150656 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B3u nocc = 1 HOMO = -0.570532215704055 LUMO = 0.15566370150656 + mo_energy = [-0.57053222 0.1556637 1.03056747] +beta-Ag nocc = 2 HOMO = -0.730525027519739 LUMO = 0.164494619851881 + mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 + 1.41078679 2.56095567 2.56095567] +beta-B1g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B2g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B3g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B1u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B2u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B3u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +multiplicity = 3.7570718 2S+1 = 4.0035343 +E1 = -73.911904922017 Ecoul = 19.51872153237496 +cycle= 35 E= -54.393183389642 delta_E= -3.55e-14 |g|= 3.73e-11 |ddm|= 2.35e-11 + CPU time for cycle= 35 11.10 sec, wall time 1.92 sec +diis-norm(errvec)=5.27815e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570532215704413 LUMO (Ag) = 0.13897880955228 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16501425668411 LUMO = 0.13897880955228 + mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 + 1.29132757 2.38199042 2.38199042] +alpha-B1g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B2g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B3g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B1u nocc = 1 HOMO = -0.570532215704414 LUMO = 0.155663701506364 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B2u nocc = 1 HOMO = -0.570532215704414 LUMO = 0.155663701506364 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B3u nocc = 1 HOMO = -0.570532215704413 LUMO = 0.155663701506364 + mo_energy = [-0.57053222 0.1556637 1.03056747] +beta-Ag nocc = 2 HOMO = -0.730525027526401 LUMO = 0.164494619851059 + mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 + 1.41078679 2.56095567 2.56095567] +beta-B1g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B2g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B3g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B1u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B2u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B3u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +multiplicity = 3.7570718 2S+1 = 4.0035343 +E1 = -73.91190492200977 Ecoul = 19.51872153236772 +cycle= 36 E= -54.393183389642 delta_E= -7.11e-15 |g|= 3.18e-11 |ddm|= 2.09e-11 + CPU time for cycle= 36 11.34 sec, wall time 1.88 sec +diis-norm(errvec)=4.50109e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570532215704662 LUMO (Ag) = 0.138978809551489 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16501425668474 LUMO = 0.138978809551489 + mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 + 1.29132757 2.38199042 2.38199042] +alpha-B1g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B2g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B3g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B1u nocc = 1 HOMO = -0.570532215704663 LUMO = 0.155663701506206 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B2u nocc = 1 HOMO = -0.570532215704663 LUMO = 0.155663701506206 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B3u nocc = 1 HOMO = -0.570532215704662 LUMO = 0.155663701506206 + mo_energy = [-0.57053222 0.1556637 1.03056747] +beta-Ag nocc = 2 HOMO = -0.730525027532145 LUMO = 0.164494619850354 + mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 + 1.41078679 2.56095567 2.56095567] +beta-B1g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B2g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B3g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B1u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B2u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B3u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +multiplicity = 3.7570718 2S+1 = 4.0035343 +E1 = -73.91190492200352 Ecoul = 19.518721532361496 +cycle= 37 E= -54.393183389642 delta_E= 2.84e-14 |g|= 2.71e-11 |ddm|= 1.83e-11 + CPU time for cycle= 37 11.44 sec, wall time 1.90 sec +diis-norm(errvec)=3.82617e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570532215704826 LUMO (Ag) = 0.138978809550849 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16501425668521 LUMO = 0.138978809550849 + mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 + 1.29132757 2.38199042 2.38199042] +alpha-B1g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B2g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B3g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B1u nocc = 1 HOMO = -0.570532215704827 LUMO = 0.155663701506082 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B2u nocc = 1 HOMO = -0.570532215704827 LUMO = 0.155663701506082 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B3u nocc = 1 HOMO = -0.570532215704826 LUMO = 0.155663701506083 + mo_energy = [-0.57053222 0.1556637 1.03056747] +beta-Ag nocc = 2 HOMO = -0.730525027536933 LUMO = 0.164494619849769 + mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 + 1.41078679 2.56095567 2.56095567] +beta-B1g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B2g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B3g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B1u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B2u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B3u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +multiplicity = 3.7570718 2S+1 = 4.0035343 +E1 = -73.91190492199831 Ecoul = 19.5187215323563 +cycle= 38 E= -54.393183389642 delta_E= 0 |g|= 2.3e-11 |ddm|= 1.55e-11 + CPU time for cycle= 38 11.03 sec, wall time 1.80 sec +diis-norm(errvec)=3.25963e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570532215704917 LUMO (Ag) = 0.138978809550333 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16501425668556 LUMO = 0.138978809550333 + mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 + 1.29132757 2.38199042 2.38199042] +alpha-B1g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B2g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B3g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B1u nocc = 1 HOMO = -0.570532215704918 LUMO = 0.155663701505988 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B2u nocc = 1 HOMO = -0.570532215704918 LUMO = 0.155663701505987 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B3u nocc = 1 HOMO = -0.570532215704917 LUMO = 0.155663701505988 + mo_energy = [-0.57053222 0.1556637 1.03056747] +beta-Ag nocc = 2 HOMO = -0.730525027540989 LUMO = 0.164494619849276 + mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 + 1.41078679 2.56095567 2.56095567] +beta-B1g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B2g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B3g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B1u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B2u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B3u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +multiplicity = 3.7570718 2S+1 = 4.0035343 +E1 = -73.91190492199394 Ecoul = 19.518721532351933 +cycle= 39 E= -54.393183389642 delta_E= 1.42e-14 |g|= 1.96e-11 |ddm|= 1.34e-11 + CPU time for cycle= 39 11.47 sec, wall time 1.91 sec +diis-norm(errvec)=2.77317e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570532215704952 LUMO (Ag) = 0.138978809549924 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1650142566858 LUMO = 0.138978809549924 + mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 + 1.29132757 2.38199042 2.38199042] +alpha-B1g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B2g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B3g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B1u nocc = 1 HOMO = -0.570532215704952 LUMO = 0.155663701505917 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B2u nocc = 1 HOMO = -0.570532215704952 LUMO = 0.155663701505917 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B3u nocc = 1 HOMO = -0.570532215704952 LUMO = 0.155663701505917 + mo_energy = [-0.57053222 0.1556637 1.03056747] +beta-Ag nocc = 2 HOMO = -0.73052502754441 LUMO = 0.164494619848865 + mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 + 1.41078679 2.56095567 2.56095567] +beta-B1g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B2g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B3g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B1u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B2u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B3u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +multiplicity = 3.7570718 2S+1 = 4.0035343 +E1 = -73.91190492199027 Ecoul = 19.51872153234827 +cycle= 40 E= -54.393183389642 delta_E= 0 |g|= 1.67e-11 |ddm|= 1.16e-11 + CPU time for cycle= 40 11.32 sec, wall time 1.90 sec +diis-norm(errvec)=2.35643e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570532215704951 LUMO (Ag) = 0.138978809549604 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16501425668595 LUMO = 0.138978809549604 + mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 + 1.29132757 2.38199042 2.38199042] +alpha-B1g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B2g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B3g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B1u nocc = 1 HOMO = -0.570532215704951 LUMO = 0.155663701505865 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B2u nocc = 1 HOMO = -0.570532215704951 LUMO = 0.155663701505865 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B3u nocc = 1 HOMO = -0.570532215704951 LUMO = 0.155663701505865 + mo_energy = [-0.57053222 0.1556637 1.03056747] +beta-Ag nocc = 2 HOMO = -0.730525027547248 LUMO = 0.164494619848524 + mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 + 1.41078679 2.56095567 2.56095567] +beta-B1g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B2g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B3g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B1u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B2u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B3u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +multiplicity = 3.7570718 2S+1 = 4.0035343 +E1 = -73.91190492198724 Ecoul = 19.518721532345232 +cycle= 41 E= -54.393183389642 delta_E= -7.11e-15 |g|= 1.42e-11 |ddm|= 9.82e-12 + CPU time for cycle= 41 10.61 sec, wall time 1.79 sec +diis-norm(errvec)=2.00595e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570532215704935 LUMO (Ag) = 0.138978809549352 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16501425668606 LUMO = 0.138978809549352 + mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 + 1.29132757 2.38199042 2.38199042] +alpha-B1g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B2g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B3g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B1u nocc = 1 HOMO = -0.570532215704936 LUMO = 0.155663701505826 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B2u nocc = 1 HOMO = -0.570532215704936 LUMO = 0.155663701505826 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B3u nocc = 1 HOMO = -0.570532215704935 LUMO = 0.155663701505827 + mo_energy = [-0.57053222 0.1556637 1.03056747] +beta-Ag nocc = 2 HOMO = -0.730525027549566 LUMO = 0.164494619848249 + mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 + 1.41078679 2.56095567 2.56095567] +beta-B1g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B2g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B3g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B1u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B2u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B3u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +multiplicity = 3.7570718 2S+1 = 4.0035343 +E1 = -73.91190492198479 Ecoul = 19.518721532342774 +cycle= 42 E= -54.393183389642 delta_E= 0 |g|= 1.21e-11 |ddm|= 8.14e-12 + CPU time for cycle= 42 10.92 sec, wall time 1.80 sec +diis-norm(errvec)=1.71625e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570532215704911 LUMO (Ag) = 0.138978809549142 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16501425668614 LUMO = 0.138978809549142 + mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 + 1.29132757 2.38199042 2.38199042] +alpha-B1g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B2g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B3g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B1u nocc = 1 HOMO = -0.570532215704912 LUMO = 0.155663701505796 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B2u nocc = 1 HOMO = -0.570532215704911 LUMO = 0.155663701505796 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B3u nocc = 1 HOMO = -0.570532215704911 LUMO = 0.155663701505796 + mo_energy = [-0.57053222 0.1556637 1.03056747] +beta-Ag nocc = 2 HOMO = -0.730525027551564 LUMO = 0.164494619848012 + mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 + 1.41078679 2.56095567 2.56095567] +beta-B1g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B2g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B3g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B1u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B2u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B3u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +multiplicity = 3.7570718 2S+1 = 4.0035343 +E1 = -73.91190492198268 Ecoul = 19.518721532340667 +cycle= 43 E= -54.393183389642 delta_E= -7.11e-15 |g|= 1.04e-11 |ddm|= 7.08e-12 + CPU time for cycle= 43 11.35 sec, wall time 1.90 sec +diis-norm(errvec)=1.46575e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570532215704881 LUMO (Ag) = 0.138978809548967 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1650142566862 LUMO = 0.138978809548967 + mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 + 1.29132757 2.38199042 2.38199042] +alpha-B1g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B2g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B3g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B1u nocc = 1 HOMO = -0.570532215704881 LUMO = 0.155663701505772 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B2u nocc = 1 HOMO = -0.570532215704881 LUMO = 0.155663701505772 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B3u nocc = 1 HOMO = -0.570532215704881 LUMO = 0.155663701505771 + mo_energy = [-0.57053222 0.1556637 1.03056747] +beta-Ag nocc = 2 HOMO = -0.73052502755327 LUMO = 0.16449461984781 + mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 + 1.41078679 2.56095567 2.56095567] +beta-B1g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B2g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B3g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B1u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B2u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B3u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +multiplicity = 3.7570718 2S+1 = 4.0035343 +E1 = -73.91190492198089 Ecoul = 19.51872153233885 +cycle= 44 E= -54.393183389642 delta_E= -2.13e-14 |g|= 8.84e-12 |ddm|= 6.11e-12 + CPU time for cycle= 44 10.94 sec, wall time 1.84 sec +diis-norm(errvec)=1.24972e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570532215704848 LUMO (Ag) = 0.138978809548825 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16501425668624 LUMO = 0.138978809548825 + mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 + 1.29132757 2.38199042 2.38199042] +alpha-B1g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B2g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B3g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B1u nocc = 1 HOMO = -0.570532215704848 LUMO = 0.155663701505753 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B2u nocc = 1 HOMO = -0.570532215704848 LUMO = 0.155663701505753 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B3u nocc = 1 HOMO = -0.570532215704848 LUMO = 0.155663701505752 + mo_energy = [-0.57053222 0.1556637 1.03056747] +beta-Ag nocc = 2 HOMO = -0.730525027554718 LUMO = 0.164494619847639 + mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 + 1.41078679 2.56095567 2.56095567] +beta-B1g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B2g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B3g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B1u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B2u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B3u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +multiplicity = 3.7570718 2S+1 = 4.0035343 +E1 = -73.91190492197934 Ecoul = 19.51872153233734 +cycle= 45 E= -54.393183389642 delta_E= 3.55e-14 |g|= 7.53e-12 |ddm|= 5.24e-12 + CPU time for cycle= 45 11.11 sec, wall time 1.85 sec +diis-norm(errvec)=1.06486e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570532215704813 LUMO (Ag) = 0.138978809548708 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16501425668627 LUMO = 0.138978809548708 + mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 + 1.29132757 2.38199042 2.38199042] +alpha-B1g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B2g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B3g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B1u nocc = 1 HOMO = -0.570532215704813 LUMO = 0.155663701505738 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B2u nocc = 1 HOMO = -0.570532215704813 LUMO = 0.155663701505739 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B3u nocc = 1 HOMO = -0.570532215704813 LUMO = 0.155663701505738 + mo_energy = [-0.57053222 0.1556637 1.03056747] +beta-Ag nocc = 2 HOMO = -0.730525027555941 LUMO = 0.164494619847495 + mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 + 1.41078679 2.56095567 2.56095567] +beta-B1g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B2g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B3g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B1u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B2u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B3u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +multiplicity = 3.7570718 2S+1 = 4.0035343 +E1 = -73.91190492197808 Ecoul = 19.518721532336052 +cycle= 46 E= -54.393183389642 delta_E= -2.13e-14 |g|= 6.42e-12 |ddm|= 4.47e-12 + CPU time for cycle= 46 10.54 sec, wall time 1.71 sec +diis-norm(errvec)=9.07845e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570532215704779 LUMO (Ag) = 0.138978809548614 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16501425668628 LUMO = 0.138978809548614 + mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 + 1.29132757 2.38199042 2.38199042] +alpha-B1g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B2g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B3g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B1u nocc = 1 HOMO = -0.570532215704779 LUMO = 0.155663701505727 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B2u nocc = 1 HOMO = -0.570532215704779 LUMO = 0.155663701505727 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B3u nocc = 1 HOMO = -0.570532215704779 LUMO = 0.155663701505727 + mo_energy = [-0.57053222 0.1556637 1.03056747] +beta-Ag nocc = 2 HOMO = -0.730525027556975 LUMO = 0.164494619847375 + mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 + 1.41078679 2.56095567 2.56095567] +beta-B1g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B2g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B3g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B1u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B2u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B3u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +multiplicity = 3.7570718 2S+1 = 4.0035343 +E1 = -73.91190492197697 Ecoul = 19.518721532334965 +cycle= 47 E= -54.393183389642 delta_E= 2.13e-14 |g|= 5.47e-12 |ddm|= 3.82e-12 + CPU time for cycle= 47 11.26 sec, wall time 1.90 sec +diis-norm(errvec)=7.73268e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570532215704745 LUMO (Ag) = 0.138978809548536 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16501425668628 LUMO = 0.138978809548536 + mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 + 1.29132757 2.38199042 2.38199042] +alpha-B1g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B2g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B3g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B1u nocc = 1 HOMO = -0.570532215704745 LUMO = 0.155663701505719 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B2u nocc = 1 HOMO = -0.570532215704746 LUMO = 0.155663701505719 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B3u nocc = 1 HOMO = -0.570532215704745 LUMO = 0.155663701505719 + mo_energy = [-0.57053222 0.1556637 1.03056747] +beta-Ag nocc = 2 HOMO = -0.730525027557848 LUMO = 0.164494619847273 + mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 + 1.41078679 2.56095567 2.56095567] +beta-B1g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B2g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B3g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B1u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B2u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B3u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +multiplicity = 3.7570718 2S+1 = 4.0035343 +E1 = -73.91190492197607 Ecoul = 19.518721532334062 +cycle= 48 E= -54.393183389642 delta_E= -7.11e-15 |g|= 4.66e-12 |ddm|= 3.26e-12 + CPU time for cycle= 48 11.39 sec, wall time 1.90 sec +diis-norm(errvec)=6.58877e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570532215704714 LUMO (Ag) = 0.138978809548473 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16501425668629 LUMO = 0.138978809548473 + mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 + 1.29132757 2.38199042 2.38199042] +alpha-B1g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B2g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B3g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B1u nocc = 1 HOMO = -0.570532215704714 LUMO = 0.155663701505713 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B2u nocc = 1 HOMO = -0.570532215704715 LUMO = 0.155663701505713 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B3u nocc = 1 HOMO = -0.570532215704715 LUMO = 0.155663701505713 + mo_energy = [-0.57053222 0.1556637 1.03056747] +beta-Ag nocc = 2 HOMO = -0.730525027558585 LUMO = 0.164494619847187 + mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 + 1.41078679 2.56095567 2.56095567] +beta-B1g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B2g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B3g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B1u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B2u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B3u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +multiplicity = 3.7570718 2S+1 = 4.0035343 +E1 = -73.91190492197532 Ecoul = 19.518721532333306 +cycle= 49 E= -54.393183389642 delta_E= -7.11e-15 |g|= 3.98e-12 |ddm|= 2.77e-12 + CPU time for cycle= 49 10.36 sec, wall time 1.70 sec +diis-norm(errvec)=5.62337e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570532215704686 LUMO (Ag) = 0.138978809548421 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16501425668628 LUMO = 0.138978809548421 + mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 + 1.29132757 2.38199042 2.38199042] +alpha-B1g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B2g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B3g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B1u nocc = 1 HOMO = -0.570532215704686 LUMO = 0.155663701505709 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B2u nocc = 1 HOMO = -0.570532215704686 LUMO = 0.155663701505709 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B3u nocc = 1 HOMO = -0.570532215704686 LUMO = 0.155663701505708 + mo_energy = [-0.57053222 0.1556637 1.03056747] +beta-Ag nocc = 2 HOMO = -0.730525027559207 LUMO = 0.164494619847115 + mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 + 1.41078679 2.56095567 2.56095567] +beta-B1g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B2g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B3g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B1u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B2u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B3u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +multiplicity = 3.7570718 2S+1 = 4.0035343 +E1 = -73.91190492197467 Ecoul = 19.518721532332663 +cycle= 50 E= -54.393183389642 delta_E= 1.42e-14 |g|= 3.39e-12 |ddm|= 2.36e-12 + CPU time for cycle= 50 11.01 sec, wall time 1.99 sec +diis-norm(errvec)=4.79762e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570532215704659 LUMO (Ag) = 0.138978809548378 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16501425668628 LUMO = 0.138978809548378 + mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 + 1.29132757 2.38199042 2.38199042] +alpha-B1g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B2g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B3g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B1u nocc = 1 HOMO = -0.570532215704659 LUMO = 0.155663701505705 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B2u nocc = 1 HOMO = -0.57053221570466 LUMO = 0.155663701505705 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B3u nocc = 1 HOMO = -0.57053221570466 LUMO = 0.155663701505705 + mo_energy = [-0.57053222 0.1556637 1.03056747] +beta-Ag nocc = 2 HOMO = -0.730525027559738 LUMO = 0.164494619847053 + mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 + 1.41078679 2.56095567 2.56095567] +beta-B1g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B2g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B3g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B1u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B2u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B3u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +multiplicity = 3.7570718 2S+1 = 4.0035343 +E1 = -73.91190492197413 Ecoul = 19.518721532332105 +cycle= 51 E= -54.393183389642 delta_E= -1.42e-14 |g|= 2.89e-12 |ddm|= 2.02e-12 + CPU time for cycle= 51 11.35 sec, wall time 1.85 sec +diis-norm(errvec)=4.09266e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570532215704636 LUMO (Ag) = 0.138978809548342 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16501425668627 LUMO = 0.138978809548342 + mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 + 1.29132757 2.38199042 2.38199042] +alpha-B1g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B2g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B3g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B1u nocc = 1 HOMO = -0.570532215704636 LUMO = 0.155663701505702 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B2u nocc = 1 HOMO = -0.570532215704637 LUMO = 0.155663701505702 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B3u nocc = 1 HOMO = -0.570532215704637 LUMO = 0.155663701505702 + mo_energy = [-0.57053222 0.1556637 1.03056747] +beta-Ag nocc = 2 HOMO = -0.73052502756019 LUMO = 0.164494619847001 + mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 + 1.41078679 2.56095567 2.56095567] +beta-B1g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B2g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B3g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B1u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B2u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B3u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +multiplicity = 3.7570718 2S+1 = 4.0035343 +E1 = -73.91190492197364 Ecoul = 19.518721532331643 +cycle= 52 E= -54.393183389642 delta_E= 1.42e-14 |g|= 2.46e-12 |ddm|= 1.73e-12 + CPU time for cycle= 52 11.04 sec, wall time 1.85 sec +diis-norm(errvec)=3.48374e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570532215704615 LUMO (Ag) = 0.138978809548312 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16501425668627 LUMO = 0.138978809548312 + mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 + 1.29132757 2.38199042 2.38199042] +alpha-B1g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B2g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B3g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B1u nocc = 1 HOMO = -0.570532215704615 LUMO = 0.1556637015057 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B2u nocc = 1 HOMO = -0.570532215704616 LUMO = 0.1556637015057 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B3u nocc = 1 HOMO = -0.570532215704616 LUMO = 0.1556637015057 + mo_energy = [-0.57053222 0.1556637 1.03056747] +beta-Ag nocc = 2 HOMO = -0.730525027560572 LUMO = 0.164494619846957 + mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 + 1.41078679 2.56095567 2.56095567] +beta-B1g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B2g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B3g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B1u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B2u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B3u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +multiplicity = 3.7570718 2S+1 = 4.0035343 +E1 = -73.91190492197326 Ecoul = 19.518721532331234 +cycle= 53 E= -54.393183389642 delta_E= -2.13e-14 |g|= 2.1e-12 |ddm|= 1.47e-12 + CPU time for cycle= 53 11.22 sec, wall time 1.90 sec +diis-norm(errvec)=2.96723e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570532215704597 LUMO (Ag) = 0.138978809548288 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16501425668626 LUMO = 0.138978809548288 + mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 + 1.29132757 2.38199042 2.38199042] +alpha-B1g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B2g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B3g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B1u nocc = 1 HOMO = -0.570532215704597 LUMO = 0.155663701505698 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B2u nocc = 1 HOMO = -0.570532215704597 LUMO = 0.155663701505698 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B3u nocc = 1 HOMO = -0.570532215704597 LUMO = 0.155663701505698 + mo_energy = [-0.57053222 0.1556637 1.03056747] +beta-Ag nocc = 2 HOMO = -0.730525027560897 LUMO = 0.16449461984692 + mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 + 1.41078679 2.56095567 2.56095567] +beta-B1g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B2g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B3g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B1u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B2u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B3u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +multiplicity = 3.7570718 2S+1 = 4.0035343 +E1 = -73.91190492197293 Ecoul = 19.518721532330915 +cycle= 54 E= -54.393183389642 delta_E= 7.11e-15 |g|= 1.79e-12 |ddm|= 1.26e-12 + CPU time for cycle= 54 11.24 sec, wall time 1.82 sec +diis-norm(errvec)=2.52664e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570532215704581 LUMO (Ag) = 0.138978809548267 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16501425668625 LUMO = 0.138978809548267 + mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 + 1.29132757 2.38199042 2.38199042] +alpha-B1g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B2g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B3g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B1u nocc = 1 HOMO = -0.570532215704581 LUMO = 0.155663701505697 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B2u nocc = 1 HOMO = -0.570532215704581 LUMO = 0.155663701505697 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B3u nocc = 1 HOMO = -0.570532215704581 LUMO = 0.155663701505697 + mo_energy = [-0.57053222 0.1556637 1.03056747] +beta-Ag nocc = 2 HOMO = -0.730525027561173 LUMO = 0.164494619846887 + mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 + 1.41078679 2.56095567 2.56095567] +beta-B1g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B2g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B3g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B1u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B2u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B3u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +multiplicity = 3.7570718 2S+1 = 4.0035343 +E1 = -73.91190492197263 Ecoul = 19.51872153233063 +cycle= 55 E= -54.393183389642 delta_E= 1.42e-14 |g|= 1.52e-12 |ddm|= 1.07e-12 + CPU time for cycle= 55 11.21 sec, wall time 1.89 sec +diis-norm(errvec)=2.15311e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570532215704566 LUMO (Ag) = 0.138978809548251 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16501425668624 LUMO = 0.138978809548251 + mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 + 1.29132757 2.38199042 2.38199042] +alpha-B1g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B2g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B3g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B1u nocc = 1 HOMO = -0.570532215704566 LUMO = 0.155663701505696 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B2u nocc = 1 HOMO = -0.570532215704566 LUMO = 0.155663701505696 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B3u nocc = 1 HOMO = -0.570532215704567 LUMO = 0.155663701505696 + mo_energy = [-0.57053222 0.1556637 1.03056747] +beta-Ag nocc = 2 HOMO = -0.730525027561406 LUMO = 0.16449461984686 + mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 + 1.41078679 2.56095567 2.56095567] +beta-B1g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B2g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B3g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B1u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B2u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B3u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +multiplicity = 3.7570718 2S+1 = 4.0035343 +E1 = -73.9119049219724 Ecoul = 19.518721532330396 +cycle= 56 E= -54.393183389642 delta_E= 7.11e-15 |g|= 1.3e-12 |ddm|= 9.13e-13 + CPU time for cycle= 56 10.88 sec, wall time 1.80 sec +diis-norm(errvec)=1.83917e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570532215704554 LUMO (Ag) = 0.138978809548236 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16501425668624 LUMO = 0.138978809548236 + mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 + 1.29132757 2.38199042 2.38199042] +alpha-B1g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B2g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B3g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B1u nocc = 1 HOMO = -0.570532215704554 LUMO = 0.155663701505696 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B2u nocc = 1 HOMO = -0.570532215704554 LUMO = 0.155663701505695 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B3u nocc = 1 HOMO = -0.570532215704554 LUMO = 0.155663701505696 + mo_energy = [-0.57053222 0.1556637 1.03056747] +beta-Ag nocc = 2 HOMO = -0.730525027561604 LUMO = 0.164494619846838 + mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 + 1.41078679 2.56095567 2.56095567] +beta-B1g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B2g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B3g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B1u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B2u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B3u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +multiplicity = 3.7570718 2S+1 = 4.0035343 +E1 = -73.91190492197221 Ecoul = 19.518721532330183 +cycle= 57 E= -54.393183389642 delta_E= -2.84e-14 |g|= 1.1e-12 |ddm|= 7.78e-13 + CPU time for cycle= 57 10.38 sec, wall time 1.71 sec +diis-norm(errvec)=1.56066e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570532215704543 LUMO (Ag) = 0.138978809548224 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16501425668623 LUMO = 0.138978809548224 + mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 + 1.29132757 2.38199042 2.38199042] +alpha-B1g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B2g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B3g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B1u nocc = 1 HOMO = -0.570532215704543 LUMO = 0.155663701505695 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B2u nocc = 1 HOMO = -0.570532215704543 LUMO = 0.155663701505695 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B3u nocc = 1 HOMO = -0.570532215704543 LUMO = 0.155663701505695 + mo_energy = [-0.57053222 0.1556637 1.03056747] +beta-Ag nocc = 2 HOMO = -0.730525027561773 LUMO = 0.164494619846819 + mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 + 1.41078679 2.56095567 2.56095567] +beta-B1g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B2g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B3g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B1u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B2u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B3u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +multiplicity = 3.7570718 2S+1 = 4.0035343 +E1 = -73.91190492197202 Ecoul = 19.51872153233001 +cycle= 58 E= -54.393183389642 delta_E= 7.11e-15 |g|= 9.43e-13 |ddm|= 6.62e-13 + CPU time for cycle= 58 10.13 sec, wall time 1.70 sec +diis-norm(errvec)=1.33279e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570532215704533 LUMO (Ag) = 0.138978809548215 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16501425668623 LUMO = 0.138978809548215 + mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 + 1.29132757 2.38199042 2.38199042] +alpha-B1g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B2g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B3g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B1u nocc = 1 HOMO = -0.570532215704533 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B2u nocc = 1 HOMO = -0.570532215704533 LUMO = 0.155663701505695 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B3u nocc = 1 HOMO = -0.570532215704534 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +beta-Ag nocc = 2 HOMO = -0.730525027561917 LUMO = 0.164494619846802 + mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 + 1.41078679 2.56095567 2.56095567] +beta-B1g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B2g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B3g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B1u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B2u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B3u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +multiplicity = 3.7570718 2S+1 = 4.0035343 +E1 = -73.91190492197185 Ecoul = 19.51872153232987 +cycle= 59 E= -54.393183389642 delta_E= 3.55e-14 |g|= 8.03e-13 |ddm|= 5.64e-13 + CPU time for cycle= 59 10.53 sec, wall time 1.79 sec +diis-norm(errvec)=1.13518e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570532215704525 LUMO (Ag) = 0.138978809548206 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16501425668622 LUMO = 0.138978809548206 + mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 + 1.29132757 2.38199042 2.38199042] +alpha-B1g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B2g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B3g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B1u nocc = 1 HOMO = -0.570532215704525 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B2u nocc = 1 HOMO = -0.570532215704525 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B3u nocc = 1 HOMO = -0.570532215704525 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +beta-Ag nocc = 2 HOMO = -0.730525027562038 LUMO = 0.164494619846789 + mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 + 1.41078679 2.56095567 2.56095567] +beta-B1g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B2g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B3g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B1u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B2u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B3u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +multiplicity = 3.7570718 2S+1 = 4.0035343 +E1 = -73.9119049219718 Ecoul = 19.518721532329756 +cycle= 60 E= -54.393183389642 delta_E= -5.68e-14 |g|= 6.84e-13 |ddm|= 4.82e-13 + CPU time for cycle= 60 10.57 sec, wall time 1.71 sec +diis-norm(errvec)=9.68081e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570532215704518 LUMO (Ag) = 0.1389788095482 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16501425668622 LUMO = 0.1389788095482 + mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 + 1.29132757 2.38199042 2.38199042] +alpha-B1g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B2g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B3g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B1u nocc = 1 HOMO = -0.570532215704518 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B2u nocc = 1 HOMO = -0.570532215704518 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B3u nocc = 1 HOMO = -0.570532215704518 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +beta-Ag nocc = 2 HOMO = -0.730525027562141 LUMO = 0.164494619846777 + mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 + 1.41078679 2.56095567 2.56095567] +beta-B1g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B2g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B3g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B1u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B2u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B3u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +multiplicity = 3.7570718 2S+1 = 4.0035343 +E1 = -73.91190492197165 Ecoul = 19.518721532329643 +cycle= 61 E= -54.393183389642 delta_E= 2.84e-14 |g|= 5.84e-13 |ddm|= 4.08e-13 + CPU time for cycle= 61 11.25 sec, wall time 1.89 sec +diis-norm(errvec)=8.26611e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570532215704511 LUMO (Ag) = 0.138978809548194 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16501425668621 LUMO = 0.138978809548194 + mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 + 1.29132757 2.38199042 2.38199042] +alpha-B1g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B2g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B3g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B1u nocc = 1 HOMO = -0.570532215704511 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B2u nocc = 1 HOMO = -0.570532215704511 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B3u nocc = 1 HOMO = -0.570532215704512 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +beta-Ag nocc = 2 HOMO = -0.730525027562229 LUMO = 0.164494619846767 + mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 + 1.41078679 2.56095567 2.56095567] +beta-B1g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B2g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B3g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B1u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B2u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B3u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +multiplicity = 3.7570718 2S+1 = 4.0035343 +E1 = -73.91190492197157 Ecoul = 19.518721532329558 +cycle= 62 E= -54.393183389642 delta_E= 0 |g|= 4.95e-13 |ddm|= 3.52e-13 + CPU time for cycle= 62 10.83 sec, wall time 1.80 sec +diis-norm(errvec)=7.00734e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570532215704506 LUMO (Ag) = 0.13897880954819 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16501425668621 LUMO = 0.13897880954819 + mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 + 1.29132757 2.38199042 2.38199042] +alpha-B1g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B2g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B3g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B1u nocc = 1 HOMO = -0.570532215704506 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B2u nocc = 1 HOMO = -0.570532215704506 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B3u nocc = 1 HOMO = -0.570532215704506 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +beta-Ag nocc = 2 HOMO = -0.730525027562304 LUMO = 0.164494619846758 + mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 + 1.41078679 2.56095567 2.56095567] +beta-B1g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B2g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B3g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B1u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B2u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B3u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +multiplicity = 3.7570718 2S+1 = 4.0035343 +E1 = -73.91190492197148 Ecoul = 19.518721532329472 +cycle= 63 E= -54.393183389642 delta_E= 0 |g|= 4.2e-13 |ddm|= 2.99e-13 + CPU time for cycle= 63 10.55 sec, wall time 1.80 sec +diis-norm(errvec)=5.94974e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570532215704501 LUMO (Ag) = 0.138978809548185 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16501425668621 LUMO = 0.138978809548185 + mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 + 1.29132757 2.38199042 2.38199042] +alpha-B1g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B2g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B3g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B1u nocc = 1 HOMO = -0.570532215704502 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B2u nocc = 1 HOMO = -0.570532215704501 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B3u nocc = 1 HOMO = -0.570532215704501 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +beta-Ag nocc = 2 HOMO = -0.730525027562368 LUMO = 0.164494619846751 + mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 + 1.41078679 2.56095567 2.56095567] +beta-B1g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B2g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B3g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B1u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B2u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B3u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +multiplicity = 3.7570718 2S+1 = 4.0035343 +E1 = -73.91190492197141 Ecoul = 19.51872153232941 +cycle= 64 E= -54.393183389642 delta_E= 7.11e-15 |g|= 3.58e-13 |ddm|= 2.5e-13 + CPU time for cycle= 64 10.73 sec, wall time 1.80 sec +diis-norm(errvec)=5.0628e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570532215704497 LUMO (Ag) = 0.138978809548182 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1650142566862 LUMO = 0.138978809548182 + mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 + 1.29132757 2.38199042 2.38199042] +alpha-B1g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B2g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B3g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B1u nocc = 1 HOMO = -0.570532215704498 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B2u nocc = 1 HOMO = -0.570532215704497 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B3u nocc = 1 HOMO = -0.570532215704498 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +beta-Ag nocc = 2 HOMO = -0.730525027562421 LUMO = 0.164494619846745 + mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 + 1.41078679 2.56095567 2.56095567] +beta-B1g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B2g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B3g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B1u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B2u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B3u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +multiplicity = 3.7570718 2S+1 = 4.0035343 +E1 = -73.91190492197134 Ecoul = 19.51872153232935 +cycle= 65 E= -54.393183389642 delta_E= 1.42e-14 |g|= 3.09e-13 |ddm|= 2.13e-13 + CPU time for cycle= 65 10.83 sec, wall time 1.81 sec +diis-norm(errvec)=4.36355e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570532215704494 LUMO (Ag) = 0.138978809548179 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1650142566862 LUMO = 0.138978809548179 + mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 + 1.29132757 2.38199042 2.38199042] +alpha-B1g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B2g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B3g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B1u nocc = 1 HOMO = -0.570532215704495 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B2u nocc = 1 HOMO = -0.570532215704494 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B3u nocc = 1 HOMO = -0.570532215704494 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +beta-Ag nocc = 2 HOMO = -0.730525027562468 LUMO = 0.16449461984674 + mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 + 1.41078679 2.56095567 2.56095567] +beta-B1g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B2g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B3g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B1u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B2u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B3u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +multiplicity = 3.7570718 2S+1 = 4.0035343 +E1 = -73.91190492197133 Ecoul = 19.51872153232932 +cycle= 66 E= -54.393183389642 delta_E= -1.42e-14 |g|= 2.63e-13 |ddm|= 1.87e-13 + CPU time for cycle= 66 10.71 sec, wall time 1.79 sec +diis-norm(errvec)=3.73934e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570532215704491 LUMO (Ag) = 0.138978809548177 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1650142566862 LUMO = 0.138978809548177 + mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 + 1.29132757 2.38199042 2.38199042] +alpha-B1g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B2g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B3g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B1u nocc = 1 HOMO = -0.570532215704492 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B2u nocc = 1 HOMO = -0.570532215704491 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B3u nocc = 1 HOMO = -0.570532215704491 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +beta-Ag nocc = 2 HOMO = -0.730525027562506 LUMO = 0.164494619846735 + mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 + 1.41078679 2.56095567 2.56095567] +beta-B1g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B2g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B3g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B1u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B2u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B3u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +multiplicity = 3.7570718 2S+1 = 4.0035343 +E1 = -73.9119049219713 Ecoul = 19.518721532329273 +cycle= 67 E= -54.393183389642 delta_E= -2.13e-14 |g|= 2.24e-13 |ddm|= 1.59e-13 + CPU time for cycle= 67 10.46 sec, wall time 1.71 sec +diis-norm(errvec)=3.17072e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570532215704488 LUMO (Ag) = 0.138978809548175 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1650142566862 LUMO = 0.138978809548175 + mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 + 1.29132757 2.38199042 2.38199042] +alpha-B1g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B2g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B3g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B1u nocc = 1 HOMO = -0.570532215704489 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B2u nocc = 1 HOMO = -0.570532215704488 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B3u nocc = 1 HOMO = -0.570532215704488 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +beta-Ag nocc = 2 HOMO = -0.730525027562539 LUMO = 0.164494619846732 + mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 + 1.41078679 2.56095567 2.56095567] +beta-B1g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B2g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B3g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B1u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B2u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B3u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +multiplicity = 3.7570718 2S+1 = 4.0035343 +E1 = -73.91190492197124 Ecoul = 19.518721532329234 +cycle= 68 E= -54.393183389642 delta_E= 2.13e-14 |g|= 1.86e-13 |ddm|= 1.34e-13 + CPU time for cycle= 68 10.56 sec, wall time 1.79 sec +diis-norm(errvec)=2.63705e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570532215704486 LUMO (Ag) = 0.138978809548172 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1650142566862 LUMO = 0.138978809548172 + mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 + 1.29132757 2.38199042 2.38199042] +alpha-B1g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B2g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B3g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B1u nocc = 1 HOMO = -0.570532215704487 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B2u nocc = 1 HOMO = -0.570532215704486 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B3u nocc = 1 HOMO = -0.570532215704487 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +beta-Ag nocc = 2 HOMO = -0.730525027562568 LUMO = 0.164494619846728 + mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 + 1.41078679 2.56095567 2.56095567] +beta-B1g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B2g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B3g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B1u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B2u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B3u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +multiplicity = 3.7570718 2S+1 = 4.0035343 +E1 = -73.9119049219712 Ecoul = 19.518721532329213 +cycle= 69 E= -54.393183389642 delta_E= 1.42e-14 |g|= 1.61e-13 |ddm|= 1.13e-13 + CPU time for cycle= 69 10.25 sec, wall time 1.70 sec +diis-norm(errvec)=2.27625e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570532215704485 LUMO (Ag) = 0.138978809548171 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1650142566862 LUMO = 0.138978809548171 + mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 + 1.29132757 2.38199042 2.38199042] +alpha-B1g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B2g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B3g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B1u nocc = 1 HOMO = -0.570532215704485 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B2u nocc = 1 HOMO = -0.570532215704485 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B3u nocc = 1 HOMO = -0.570532215704485 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +beta-Ag nocc = 2 HOMO = -0.730525027562592 LUMO = 0.164494619846726 + mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 + 1.41078679 2.56095567 2.56095567] +beta-B1g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B2g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B3g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B1u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B2u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B3u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +multiplicity = 3.7570718 2S+1 = 4.0035343 +E1 = -73.91190492197119 Ecoul = 19.518721532329188 +cycle= 70 E= -54.393183389642 delta_E= -7.11e-15 |g|= 1.37e-13 |ddm|= 9.38e-14 + CPU time for cycle= 70 11.13 sec, wall time 1.81 sec +diis-norm(errvec)=1.93577e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570532215704483 LUMO (Ag) = 0.138978809548169 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16501425668619 LUMO = 0.138978809548169 + mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 + 1.29132757 2.38199042 2.38199042] +alpha-B1g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B2g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B3g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B1u nocc = 1 HOMO = -0.570532215704484 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B2u nocc = 1 HOMO = -0.570532215704483 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B3u nocc = 1 HOMO = -0.570532215704483 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +beta-Ag nocc = 2 HOMO = -0.730525027562612 LUMO = 0.164494619846723 + mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 + 1.41078679 2.56095567 2.56095567] +beta-B1g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B2g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B3g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B1u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B2u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B3u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +multiplicity = 3.7570718 2S+1 = 4.0035343 +E1 = -73.91190492197117 Ecoul = 19.518721532329174 +cycle= 71 E= -54.393183389642 delta_E= 0 |g|= 1.18e-13 |ddm|= 8.57e-14 + CPU time for cycle= 71 11.00 sec, wall time 1.89 sec +diis-norm(errvec)=1.67007e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570532215704482 LUMO (Ag) = 0.138978809548168 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16501425668619 LUMO = 0.138978809548168 + mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 + 1.29132757 2.38199042 2.38199042] +alpha-B1g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B2g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B3g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B1u nocc = 1 HOMO = -0.570532215704482 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B2u nocc = 1 HOMO = -0.570532215704482 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B3u nocc = 1 HOMO = -0.570532215704482 LUMO = 0.155663701505693 + mo_energy = [-0.57053222 0.1556637 1.03056747] +beta-Ag nocc = 2 HOMO = -0.730525027562629 LUMO = 0.164494619846721 + mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 + 1.41078679 2.56095567 2.56095567] +beta-B1g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B2g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B3g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B1u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B2u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B3u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +multiplicity = 3.7570718 2S+1 = 4.0035343 +E1 = -73.91190492197117 Ecoul = 19.518721532329153 +cycle= 72 E= -54.393183389642 delta_E= -2.13e-14 |g|= 1.03e-13 |ddm|= 6.94e-14 + CPU time for cycle= 72 10.83 sec, wall time 1.81 sec +diis-norm(errvec)=1.4534e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570532215704481 LUMO (Ag) = 0.138978809548167 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16501425668619 LUMO = 0.138978809548167 + mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 + 1.29132757 2.38199042 2.38199042] +alpha-B1g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B2g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B3g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B1u nocc = 1 HOMO = -0.570532215704481 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B2u nocc = 1 HOMO = -0.570532215704481 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B3u nocc = 1 HOMO = -0.570532215704481 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +beta-Ag nocc = 2 HOMO = -0.730525027562645 LUMO = 0.164494619846719 + mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 + 1.41078679 2.56095567 2.56095567] +beta-B1g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B2g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B3g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B1u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B2u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B3u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +multiplicity = 3.7570718 2S+1 = 4.0035343 +E1 = -73.91190492197111 Ecoul = 19.518721532329128 +cycle= 73 E= -54.393183389642 delta_E= 2.84e-14 |g|= 8.45e-14 |ddm|= 6.67e-14 + CPU time for cycle= 73 11.03 sec, wall time 1.79 sec +diis-norm(errvec)=1.19566e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570532215704479 LUMO (Ag) = 0.138978809548167 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16501425668619 LUMO = 0.138978809548167 + mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 + 1.29132757 2.38199042 2.38199042] +alpha-B1g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B2g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B3g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B1u nocc = 1 HOMO = -0.57053221570448 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B2u nocc = 1 HOMO = -0.57053221570448 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B3u nocc = 1 HOMO = -0.570532215704479 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +beta-Ag nocc = 2 HOMO = -0.730525027562657 LUMO = 0.164494619846718 + mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 + 1.41078679 2.56095567 2.56095567] +beta-B1g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B2g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B3g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B1u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B2u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B3u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +multiplicity = 3.7570718 2S+1 = 4.0035343 +E1 = -73.91190492197111 Ecoul = 19.518721532329113 +cycle= 74 E= -54.393183389642 delta_E= -1.42e-14 |g|= 7.26e-14 |ddm|= 4.53e-14 + CPU time for cycle= 74 10.64 sec, wall time 1.80 sec +diis-norm(errvec)=1.04013e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570532215704479 LUMO (Ag) = 0.138978809548166 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16501425668619 LUMO = 0.138978809548166 + mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 + 1.29132757 2.38199042 2.38199042] +alpha-B1g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B2g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B3g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B1u nocc = 1 HOMO = -0.570532215704479 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B2u nocc = 1 HOMO = -0.570532215704479 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B3u nocc = 1 HOMO = -0.570532215704479 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +beta-Ag nocc = 2 HOMO = -0.730525027562668 LUMO = 0.164494619846716 + mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 + 1.41078679 2.56095567 2.56095567] +beta-B1g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B2g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B3g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B1u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B2u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B3u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +multiplicity = 3.7570718 2S+1 = 4.0035343 +E1 = -73.91190492197111 Ecoul = 19.518721532329117 +cycle= 75 E= -54.393183389642 delta_E= 7.11e-15 |g|= 5.8e-14 |ddm|= 4.44e-14 + CPU time for cycle= 75 10.57 sec, wall time 1.72 sec +diis-norm(errvec)=8.27349e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570532215704478 LUMO (Ag) = 0.138978809548166 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16501425668619 LUMO = 0.138978809548166 + mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 + 1.29132757 2.38199042 2.38199042] +alpha-B1g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B2g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B3g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B1u nocc = 1 HOMO = -0.570532215704479 LUMO = 0.155663701505693 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B2u nocc = 1 HOMO = -0.570532215704478 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B3u nocc = 1 HOMO = -0.570532215704478 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +beta-Ag nocc = 2 HOMO = -0.730525027562678 LUMO = 0.164494619846715 + mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 + 1.41078679 2.56095567 2.56095567] +beta-B1g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B2g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B3g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B1u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B2u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B3u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +multiplicity = 3.7570718 2S+1 = 4.0035343 +E1 = -73.91190492197111 Ecoul = 19.5187215323291 +cycle= 76 E= -54.393183389642 delta_E= -2.13e-14 |g|= 5.12e-14 |ddm|= 3.36e-14 + CPU time for cycle= 76 11.09 sec, wall time 1.89 sec +diis-norm(errvec)=7.23075e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570532215704478 LUMO (Ag) = 0.138978809548165 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16501425668619 LUMO = 0.138978809548165 + mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 + 1.29132757 2.38199042 2.38199042] +alpha-B1g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B2g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B3g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B1u nocc = 1 HOMO = -0.570532215704478 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B2u nocc = 1 HOMO = -0.570532215704478 LUMO = 0.155663701505693 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B3u nocc = 1 HOMO = -0.570532215704478 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +beta-Ag nocc = 2 HOMO = -0.730525027562685 LUMO = 0.164494619846714 + mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 + 1.41078679 2.56095567 2.56095567] +beta-B1g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B2g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B3g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B1u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B2u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B3u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +multiplicity = 3.7570718 2S+1 = 4.0035343 +E1 = -73.91190492197109 Ecoul = 19.518721532329096 +cycle= 77 E= -54.393183389642 delta_E= 2.84e-14 |g|= 4.36e-14 |ddm|= 3.03e-14 + CPU time for cycle= 77 11.27 sec, wall time 1.90 sec +diis-norm(errvec)=6.1953e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570532215704477 LUMO (Ag) = 0.138978809548165 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16501425668619 LUMO = 0.138978809548165 + mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 + 1.29132757 2.38199042 2.38199042] +alpha-B1g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B2g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B3g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B1u nocc = 1 HOMO = -0.570532215704477 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B2u nocc = 1 HOMO = -0.570532215704477 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B3u nocc = 1 HOMO = -0.570532215704477 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +beta-Ag nocc = 2 HOMO = -0.730525027562691 LUMO = 0.164494619846713 + mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 + 1.41078679 2.56095567 2.56095567] +beta-B1g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B2g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B3g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B1u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B2u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B3u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +multiplicity = 3.7570718 2S+1 = 4.0035343 +E1 = -73.91190492197104 Ecoul = 19.51872153232907 +cycle= 78 E= -54.393183389642 delta_E= 1.42e-14 |g|= 3.52e-14 |ddm|= 2.3e-14 + CPU time for cycle= 78 11.10 sec, wall time 1.81 sec +diis-norm(errvec)=5.04209e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570532215704476 LUMO (Ag) = 0.138978809548165 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16501425668619 LUMO = 0.138978809548165 + mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 + 1.29132757 2.38199042 2.38199042] +alpha-B1g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B2g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B3g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B1u nocc = 1 HOMO = -0.570532215704477 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B2u nocc = 1 HOMO = -0.570532215704477 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B3u nocc = 1 HOMO = -0.570532215704476 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +beta-Ag nocc = 2 HOMO = -0.730525027562698 LUMO = 0.164494619846713 + mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 + 1.41078679 2.56095567 2.56095567] +beta-B1g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B2g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B3g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B1u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B2u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B3u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +multiplicity = 3.7570718 2S+1 = 4.0035343 +E1 = -73.91190492197106 Ecoul = 19.518721532329078 +cycle= 79 E= -54.393183389642 delta_E= 0 |g|= 3.14e-14 |ddm|= 2.31e-14 + CPU time for cycle= 79 10.87 sec, wall time 1.80 sec +diis-norm(errvec)=4.34726e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570532215704476 LUMO (Ag) = 0.138978809548164 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16501425668619 LUMO = 0.138978809548164 + mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 + 1.29132757 2.38199042 2.38199042] +alpha-B1g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B2g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B3g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B1u nocc = 1 HOMO = -0.570532215704477 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B2u nocc = 1 HOMO = -0.570532215704476 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B3u nocc = 1 HOMO = -0.570532215704476 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +beta-Ag nocc = 2 HOMO = -0.730525027562702 LUMO = 0.164494619846713 + mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 + 1.41078679 2.56095567 2.56095567] +beta-B1g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B2g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B3g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B1u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B2u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B3u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +multiplicity = 3.7570718 2S+1 = 4.0035343 +E1 = -73.91190492197106 Ecoul = 19.51872153232906 +cycle= 80 E= -54.393183389642 delta_E= -2.13e-14 |g|= 3.01e-14 |ddm|= 1.68e-14 + CPU time for cycle= 80 10.74 sec, wall time 1.80 sec +diis-norm(errvec)=4.0627e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570532215704476 LUMO (Ag) = 0.138978809548164 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16501425668619 LUMO = 0.138978809548164 + mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 + 1.29132757 2.38199042 2.38199042] +alpha-B1g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B2g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B3g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B1u nocc = 1 HOMO = -0.570532215704476 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B2u nocc = 1 HOMO = -0.570532215704476 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B3u nocc = 1 HOMO = -0.570532215704476 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +beta-Ag nocc = 2 HOMO = -0.730525027562706 LUMO = 0.164494619846712 + mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 + 1.41078679 2.56095567 2.56095567] +beta-B1g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B2g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B3g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B1u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B2u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B3u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +multiplicity = 3.7570718 2S+1 = 4.0035343 +E1 = -73.9119049219711 Ecoul = 19.518721532329074 +cycle= 81 E= -54.393183389642 delta_E= -2.84e-14 |g|= 2.67e-14 |ddm|= 1.55e-14 + CPU time for cycle= 81 11.07 sec, wall time 2.01 sec +diis-norm(errvec)=3.57452e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570532215704476 LUMO (Ag) = 0.138978809548165 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16501425668619 LUMO = 0.138978809548165 + mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 + 1.29132757 2.38199042 2.38199042] +alpha-B1g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B2g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B3g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B1u nocc = 1 HOMO = -0.570532215704476 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B2u nocc = 1 HOMO = -0.570532215704476 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B3u nocc = 1 HOMO = -0.570532215704476 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +beta-Ag nocc = 2 HOMO = -0.730525027562709 LUMO = 0.164494619846712 + mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 + 1.41078679 2.56095567 2.56095567] +beta-B1g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B2g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B3g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B1u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B2u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B3u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +multiplicity = 3.7570718 2S+1 = 4.0035343 +E1 = -73.91190492197107 Ecoul = 19.51872153232906 +cycle= 82 E= -54.393183389642 delta_E= 1.42e-14 |g|= 2.03e-14 |ddm|= 1.21e-14 + CPU time for cycle= 82 11.01 sec, wall time 1.78 sec +diis-norm(errvec)=3.01777e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570532215704475 LUMO (Ag) = 0.138978809548164 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16501425668619 LUMO = 0.138978809548164 + mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 + 1.29132757 2.38199042 2.38199042] +alpha-B1g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B2g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B3g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B1u nocc = 1 HOMO = -0.570532215704476 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B2u nocc = 1 HOMO = -0.570532215704476 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B3u nocc = 1 HOMO = -0.570532215704475 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +beta-Ag nocc = 2 HOMO = -0.730525027562712 LUMO = 0.164494619846712 + mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 + 1.41078679 2.56095567 2.56095567] +beta-B1g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B2g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B3g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B1u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B2u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B3u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +multiplicity = 3.7570718 2S+1 = 4.0035343 +E1 = -73.91190492197109 Ecoul = 19.518721532329067 +cycle= 83 E= -54.393183389642 delta_E= -7.11e-15 |g|= 1.67e-14 |ddm|= 1.03e-14 + CPU time for cycle= 83 10.78 sec, wall time 1.80 sec +diis-norm(errvec)=2.50196e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570532215704475 LUMO (Ag) = 0.138978809548163 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16501425668619 LUMO = 0.138978809548163 + mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 + 1.29132757 2.38199042 2.38199042] +alpha-B1g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B2g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B3g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B1u nocc = 1 HOMO = -0.570532215704475 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B2u nocc = 1 HOMO = -0.570532215704476 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B3u nocc = 1 HOMO = -0.570532215704475 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +beta-Ag nocc = 2 HOMO = -0.730525027562715 LUMO = 0.164494619846711 + mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 + 1.41078679 2.56095567 2.56095567] +beta-B1g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B2g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B3g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B1u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B2u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B3u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +multiplicity = 3.7570718 2S+1 = 4.0035343 +E1 = -73.91190492197109 Ecoul = 19.51872153232906 +cycle= 84 E= -54.393183389642 delta_E= -7.11e-15 |g|= 1.81e-14 |ddm|= 8.55e-15 + CPU time for cycle= 84 11.52 sec, wall time 1.91 sec +diis-norm(errvec)=2.32793e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570532215704475 LUMO (Ag) = 0.138978809548163 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16501425668619 LUMO = 0.138978809548163 + mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 + 1.29132757 2.38199042 2.38199042] +alpha-B1g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B2g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B3g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B1u nocc = 1 HOMO = -0.570532215704475 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B2u nocc = 1 HOMO = -0.570532215704475 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B3u nocc = 1 HOMO = -0.570532215704475 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +beta-Ag nocc = 2 HOMO = -0.730525027562717 LUMO = 0.164494619846711 + mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 + 1.41078679 2.56095567 2.56095567] +beta-B1g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B2g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B3g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B1u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B2u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B3u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +multiplicity = 3.7570718 2S+1 = 4.0035343 +E1 = -73.91190492197106 Ecoul = 19.518721532329053 +cycle= 85 E= -54.393183389642 delta_E= 2.13e-14 |g|= 1.25e-14 |ddm|= 1.17e-14 + CPU time for cycle= 85 11.14 sec, wall time 1.90 sec +diis-norm(errvec)=1.5819e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570532215704475 LUMO (Ag) = 0.138978809548163 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16501425668619 LUMO = 0.138978809548163 + mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 + 1.29132757 2.38199042 2.38199042] +alpha-B1g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B2g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B3g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B1u nocc = 1 HOMO = -0.570532215704475 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B2u nocc = 1 HOMO = -0.570532215704475 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B3u nocc = 1 HOMO = -0.570532215704475 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +beta-Ag nocc = 2 HOMO = -0.730525027562718 LUMO = 0.164494619846711 + mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 + 1.41078679 2.56095567 2.56095567] +beta-B1g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B2g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B3g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B1u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B2u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B3u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +multiplicity = 3.7570718 2S+1 = 4.0035343 +E1 = -73.91190492197106 Ecoul = 19.51872153232905 +cycle= 86 E= -54.393183389642 delta_E= 0 |g|= 1.3e-14 |ddm|= 8.22e-15 + CPU time for cycle= 86 11.33 sec, wall time 1.81 sec +diis-norm(errvec)=1.46351e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570532215704475 LUMO (Ag) = 0.138978809548163 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16501425668619 LUMO = 0.138978809548163 + mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 + 1.29132757 2.38199042 2.38199042] +alpha-B1g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B2g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B3g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B1u nocc = 1 HOMO = -0.570532215704475 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B2u nocc = 1 HOMO = -0.570532215704475 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B3u nocc = 1 HOMO = -0.570532215704475 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +beta-Ag nocc = 2 HOMO = -0.73052502756272 LUMO = 0.16449461984671 + mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 + 1.41078679 2.56095567 2.56095567] +beta-B1g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B2g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B3g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B1u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B2u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B3u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +multiplicity = 3.7570718 2S+1 = 4.0035343 +E1 = -73.91190492197109 Ecoul = 19.51872153232906 +cycle= 87 E= -54.393183389642 delta_E= -2.13e-14 |g|= 1.21e-14 |ddm|= 9.66e-15 + CPU time for cycle= 87 11.06 sec, wall time 1.89 sec +diis-norm(errvec)=1.48848e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570532215704475 LUMO (Ag) = 0.138978809548163 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16501425668619 LUMO = 0.138978809548163 + mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 + 1.29132757 2.38199042 2.38199042] +alpha-B1g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B2g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B3g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B1u nocc = 1 HOMO = -0.570532215704475 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B2u nocc = 1 HOMO = -0.570532215704475 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B3u nocc = 1 HOMO = -0.570532215704475 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +beta-Ag nocc = 2 HOMO = -0.730525027562721 LUMO = 0.16449461984671 + mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 + 1.41078679 2.56095567 2.56095567] +beta-B1g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B2g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B3g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B1u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B2u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B3u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +multiplicity = 3.7570718 2S+1 = 4.0035343 +E1 = -73.91190492197109 Ecoul = 19.51872153232905 +cycle= 88 E= -54.393183389642 delta_E= -7.11e-15 |g|= 1.4e-14 |ddm|= 5.11e-15 + CPU time for cycle= 88 10.94 sec, wall time 1.81 sec +diis-norm(errvec)=1.50315e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570532215704475 LUMO (Ag) = 0.138978809548163 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16501425668619 LUMO = 0.138978809548163 + mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 + 1.29132757 2.38199042 2.38199042] +alpha-B1g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B2g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B3g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B1u nocc = 1 HOMO = -0.570532215704475 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B2u nocc = 1 HOMO = -0.570532215704475 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B3u nocc = 1 HOMO = -0.570532215704475 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +beta-Ag nocc = 2 HOMO = -0.730525027562722 LUMO = 0.16449461984671 + mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 + 1.41078679 2.56095567 2.56095567] +beta-B1g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B2g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B3g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B1u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B2u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B3u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +multiplicity = 3.7570718 2S+1 = 4.0035343 +E1 = -73.9119049219711 Ecoul = 19.51872153232906 +cycle= 89 E= -54.393183389642 delta_E= -7.11e-15 |g|= 2.02e-14 |ddm|= 3.33e-15 + CPU time for cycle= 89 11.03 sec, wall time 1.89 sec +diis-norm(errvec)=2.59302e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570532215704474 LUMO (Ag) = 0.138978809548163 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16501425668619 LUMO = 0.138978809548163 + mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 + 1.29132757 2.38199042 2.38199042] +alpha-B1g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B2g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B3g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B1u nocc = 1 HOMO = -0.570532215704475 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B2u nocc = 1 HOMO = -0.570532215704475 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B3u nocc = 1 HOMO = -0.570532215704474 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +beta-Ag nocc = 2 HOMO = -0.730525027562723 LUMO = 0.16449461984671 + mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 + 1.41078679 2.56095567 2.56095567] +beta-B1g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B2g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B3g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B1u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B2u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B3u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +multiplicity = 3.7570718 2S+1 = 4.0035343 +E1 = -73.91190492197109 Ecoul = 19.51872153232906 +cycle= 90 E= -54.393183389642 delta_E= 1.42e-14 |g|= 1.06e-14 |ddm|= 6.88e-15 + CPU time for cycle= 90 11.56 sec, wall time 1.94 sec +diis-norm(errvec)=1.60703e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570532215704474 LUMO (Ag) = 0.138978809548164 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16501425668619 LUMO = 0.138978809548164 + mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 + 1.29132757 2.38199042 2.38199042] +alpha-B1g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B2g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B3g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B1u nocc = 1 HOMO = -0.570532215704474 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B2u nocc = 1 HOMO = -0.570532215704474 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B3u nocc = 1 HOMO = -0.570532215704474 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +beta-Ag nocc = 2 HOMO = -0.730525027562724 LUMO = 0.16449461984671 + mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 + 1.41078679 2.56095567 2.56095567] +beta-B1g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B2g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B3g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B1u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B2u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B3u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +multiplicity = 3.7570718 2S+1 = 4.0035343 +E1 = -73.91190492197111 Ecoul = 19.518721532329064 +cycle= 91 E= -54.393183389642 delta_E= -2.13e-14 |g|= 1.06e-14 |ddm|= 6.44e-15 + CPU time for cycle= 91 11.58 sec, wall time 1.87 sec +diis-norm(errvec)=1.37174e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570532215704474 LUMO (Ag) = 0.138978809548164 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16501425668619 LUMO = 0.138978809548164 + mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 + 1.29132757 2.38199042 2.38199042] +alpha-B1g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B2g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B3g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B1u nocc = 1 HOMO = -0.570532215704474 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B2u nocc = 1 HOMO = -0.570532215704474 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B3u nocc = 1 HOMO = -0.570532215704474 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +beta-Ag nocc = 2 HOMO = -0.730525027562724 LUMO = 0.16449461984671 + mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 + 1.41078679 2.56095567 2.56095567] +beta-B1g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B2g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B3g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B1u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B2u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B3u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +multiplicity = 3.7570718 2S+1 = 4.0035343 +E1 = -73.91190492197107 Ecoul = 19.518721532329053 +cycle= 92 E= -54.393183389642 delta_E= 2.84e-14 |g|= 8.88e-15 |ddm|= 8.1e-15 + CPU time for cycle= 92 11.44 sec, wall time 1.91 sec +diis-norm(errvec)=1.01328e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570532215704474 LUMO (Ag) = 0.138978809548164 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16501425668619 LUMO = 0.138978809548164 + mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 + 1.29132757 2.38199042 2.38199042] +alpha-B1g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B2g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B3g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B1u nocc = 1 HOMO = -0.570532215704474 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B2u nocc = 1 HOMO = -0.570532215704474 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B3u nocc = 1 HOMO = -0.570532215704474 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +beta-Ag nocc = 2 HOMO = -0.730525027562725 LUMO = 0.164494619846711 + mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 + 1.41078679 2.56095567 2.56095567] +beta-B1g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B2g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B3g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B1u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B2u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B3u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +multiplicity = 3.7570718 2S+1 = 4.0035343 +E1 = -73.9119049219711 Ecoul = 19.51872153232906 +cycle= 93 E= -54.393183389642 delta_E= -2.13e-14 |g|= 5.83e-15 |ddm|= 3.22e-15 + CPU time for cycle= 93 11.42 sec, wall time 1.91 sec +diis-norm(errvec)=1.03195e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570532215704473 LUMO (Ag) = 0.138978809548164 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16501425668619 LUMO = 0.138978809548164 + mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 + 1.29132757 2.38199042 2.38199042] +alpha-B1g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B2g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B3g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B1u nocc = 1 HOMO = -0.570532215704474 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B2u nocc = 1 HOMO = -0.570532215704474 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B3u nocc = 1 HOMO = -0.570532215704473 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +beta-Ag nocc = 2 HOMO = -0.730525027562726 LUMO = 0.164494619846711 + mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 + 1.41078679 2.56095567 2.56095567] +beta-B1g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B2g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B3g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B1u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B2u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B3u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +multiplicity = 3.7570718 2S+1 = 4.0035343 +E1 = -73.91190492197109 Ecoul = 19.51872153232905 +cycle= 94 E= -54.393183389642 delta_E= 7.11e-15 |g|= 9.22e-15 |ddm|= 4.44e-15 + CPU time for cycle= 94 11.32 sec, wall time 1.89 sec +diis-norm(errvec)=1.14036e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570532215704473 LUMO (Ag) = 0.138978809548163 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16501425668619 LUMO = 0.138978809548163 + mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 + 1.29132757 2.38199042 2.38199042] +alpha-B1g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B2g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B3g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B1u nocc = 1 HOMO = -0.570532215704473 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B2u nocc = 1 HOMO = -0.570532215704474 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B3u nocc = 1 HOMO = -0.570532215704473 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +beta-Ag nocc = 2 HOMO = -0.730525027562727 LUMO = 0.164494619846711 + mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 + 1.41078679 2.56095567 2.56095567] +beta-B1g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B2g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B3g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B1u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B2u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B3u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +multiplicity = 3.7570718 2S+1 = 4.0035343 +E1 = -73.9119049219711 Ecoul = 19.518721532329057 +cycle= 95 E= -54.393183389642 delta_E= -1.42e-14 |g|= 7.62e-15 |ddm|= 4.66e-15 + CPU time for cycle= 95 11.00 sec, wall time 1.88 sec +diis-norm(errvec)=1.05743e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570532215704473 LUMO (Ag) = 0.138978809548163 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16501425668619 LUMO = 0.138978809548163 + mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 + 1.29132757 2.38199042 2.38199042] +alpha-B1g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B2g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B3g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B1u nocc = 1 HOMO = -0.570532215704473 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B2u nocc = 1 HOMO = -0.570532215704473 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B3u nocc = 1 HOMO = -0.570532215704473 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +beta-Ag nocc = 2 HOMO = -0.730525027562727 LUMO = 0.164494619846711 + mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 + 1.41078679 2.56095567 2.56095567] +beta-B1g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B2g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B3g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B1u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B2u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B3u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +multiplicity = 3.7570718 2S+1 = 4.0035343 +E1 = -73.9119049219711 Ecoul = 19.518721532329057 +cycle= 96 E= -54.393183389642 delta_E= 0 |g|= 6.06e-15 |ddm|= 1.78e-15 + CPU time for cycle= 96 11.46 sec, wall time 1.90 sec +diis-norm(errvec)=6.43053e-15 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570532215704473 LUMO (Ag) = 0.138978809548164 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16501425668619 LUMO = 0.138978809548164 + mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 + 1.29132757 2.38199042 2.38199042] +alpha-B1g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B2g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B3g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B1u nocc = 1 HOMO = -0.570532215704473 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B2u nocc = 1 HOMO = -0.570532215704473 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B3u nocc = 1 HOMO = -0.570532215704473 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +beta-Ag nocc = 2 HOMO = -0.730525027562727 LUMO = 0.164494619846711 + mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 + 1.41078679 2.56095567 2.56095567] +beta-B1g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B2g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B3g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B1u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B2u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B3u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +multiplicity = 3.7570718 2S+1 = 4.0035343 +E1 = -73.91190492197107 Ecoul = 19.518721532329042 +cycle= 97 E= -54.393183389642 delta_E= 1.42e-14 |g|= 8.64e-15 |ddm|= 1.33e-15 + CPU time for cycle= 97 11.45 sec, wall time 1.91 sec +diis-norm(errvec)=6.60943e-15 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570532215704473 LUMO (Ag) = 0.138978809548163 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16501425668619 LUMO = 0.138978809548163 + mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 + 1.29132757 2.38199042 2.38199042] +alpha-B1g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B2g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B3g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B1u nocc = 1 HOMO = -0.570532215704473 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B2u nocc = 1 HOMO = -0.570532215704474 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B3u nocc = 1 HOMO = -0.570532215704474 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +beta-Ag nocc = 2 HOMO = -0.730525027562728 LUMO = 0.16449461984671 + mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 + 1.41078679 2.56095567 2.56095567] +beta-B1g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B2g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B3g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B1u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B2u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B3u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +multiplicity = 3.7570718 2S+1 = 4.0035343 +E1 = -73.91190492197107 Ecoul = 19.51872153232905 +cycle= 98 E= -54.393183389642 delta_E= 1.42e-14 |g|= 7.78e-15 |ddm|= 9.99e-16 + CPU time for cycle= 98 11.44 sec, wall time 2.00 sec +diis-norm(errvec)=9.11693e-15 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570532215704473 LUMO (Ag) = 0.138978809548163 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16501425668619 LUMO = 0.138978809548163 + mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 + 1.29132757 2.38199042 2.38199042] +alpha-B1g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B2g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B3g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B1u nocc = 1 HOMO = -0.570532215704473 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B2u nocc = 1 HOMO = -0.570532215704474 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B3u nocc = 1 HOMO = -0.570532215704474 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +beta-Ag nocc = 2 HOMO = -0.730525027562728 LUMO = 0.16449461984671 + mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 + 1.41078679 2.56095567 2.56095567] +beta-B1g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B2g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B3g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B1u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B2u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B3u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +multiplicity = 3.7570718 2S+1 = 4.0035343 +E1 = -73.91190492197107 Ecoul = 19.518721532329046 +cycle= 99 E= -54.393183389642 delta_E= -7.11e-15 |g|= 4.29e-15 |ddm|= 1.11e-15 + CPU time for cycle= 99 11.33 sec, wall time 1.91 sec +diis-norm(errvec)=5.48699e-15 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570532215704473 LUMO (Ag) = 0.138978809548163 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16501425668619 LUMO = 0.138978809548163 + mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 + 1.29132757 2.38199042 2.38199042] +alpha-B1g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B2g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B3g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B1u nocc = 1 HOMO = -0.570532215704473 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B2u nocc = 1 HOMO = -0.570532215704474 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B3u nocc = 1 HOMO = -0.570532215704474 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +beta-Ag nocc = 2 HOMO = -0.730525027562729 LUMO = 0.16449461984671 + mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 + 1.41078679 2.56095567 2.56095567] +beta-B1g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B2g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B3g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B1u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B2u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B3u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +multiplicity = 3.7570718 2S+1 = 4.0035343 +E1 = -73.91190492197109 Ecoul = 19.518721532329042 +cycle= 100 E= -54.393183389642 delta_E= -2.13e-14 |g|= 6.41e-15 |ddm|= 2e-15 + CPU time for cycle= 100 10.93 sec, wall time 1.88 sec +diis-norm(errvec)=8.84668e-15 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570532215704473 LUMO (Ag) = 0.138978809548163 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16501425668619 LUMO = 0.138978809548163 + mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 + 1.29132757 2.38199042 2.38199042] +alpha-B1g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B2g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B3g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B1u nocc = 1 HOMO = -0.570532215704473 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B2u nocc = 1 HOMO = -0.570532215704474 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B3u nocc = 1 HOMO = -0.570532215704474 LUMO = 0.155663701505693 + mo_energy = [-0.57053222 0.1556637 1.03056747] +beta-Ag nocc = 2 HOMO = -0.730525027562729 LUMO = 0.16449461984671 + mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 + 1.41078679 2.56095567 2.56095567] +beta-B1g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B2g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B3g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B1u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B2u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B3u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +multiplicity = 3.7570718 2S+1 = 4.0035343 +E1 = -73.91190492197107 Ecoul = 19.518721532329046 +cycle= 101 E= -54.393183389642 delta_E= 2.13e-14 |g|= 5.22e-15 |ddm|= 5.77e-15 + CPU time for cycle= 101 11.39 sec, wall time 1.90 sec +diis-norm(errvec)=6.02829e-15 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570532215704473 LUMO (Ag) = 0.138978809548163 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16501425668619 LUMO = 0.138978809548163 + mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 + 1.29132757 2.38199042 2.38199042] +alpha-B1g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B2g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B3g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B1u nocc = 1 HOMO = -0.570532215704473 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B2u nocc = 1 HOMO = -0.570532215704474 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B3u nocc = 1 HOMO = -0.570532215704475 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +beta-Ag nocc = 2 HOMO = -0.730525027562729 LUMO = 0.16449461984671 + mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 + 1.41078679 2.56095567 2.56095567] +beta-B1g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B2g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B3g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B1u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B2u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B3u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +multiplicity = 3.7570718 2S+1 = 4.0035343 +E1 = -73.91190492197104 Ecoul = 19.518721532329042 +cycle= 102 E= -54.393183389642 delta_E= 2.13e-14 |g|= 5.65e-15 |ddm|= 1.37e-15 + CPU time for cycle= 102 11.29 sec, wall time 1.82 sec +diis-norm(errvec)=1.0388e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570532215704474 LUMO (Ag) = 0.138978809548163 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16501425668619 LUMO = 0.138978809548163 + mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 + 1.29132757 2.38199042 2.38199042] +alpha-B1g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B2g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B3g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B1u nocc = 1 HOMO = -0.570532215704474 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B2u nocc = 1 HOMO = -0.570532215704475 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B3u nocc = 1 HOMO = -0.570532215704475 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +beta-Ag nocc = 2 HOMO = -0.730525027562729 LUMO = 0.16449461984671 + mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 + 1.41078679 2.56095567 2.56095567] +beta-B1g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B2g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B3g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B1u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B2u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B3u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +multiplicity = 3.7570718 2S+1 = 4.0035343 +E1 = -73.91190492197106 Ecoul = 19.51872153232903 +cycle= 103 E= -54.393183389642 delta_E= -2.13e-14 |g|= 9.09e-15 |ddm|= 1.55e-15 + CPU time for cycle= 103 11.36 sec, wall time 1.90 sec +diis-norm(errvec)=1.18741e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570532215704474 LUMO (Ag) = 0.138978809548163 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16501425668619 LUMO = 0.138978809548163 + mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 + 1.29132757 2.38199042 2.38199042] +alpha-B1g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B2g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B3g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B1u nocc = 1 HOMO = -0.570532215704474 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B2u nocc = 1 HOMO = -0.570532215704475 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B3u nocc = 1 HOMO = -0.570532215704475 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +beta-Ag nocc = 2 HOMO = -0.730525027562729 LUMO = 0.16449461984671 + mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 + 1.41078679 2.56095567 2.56095567] +beta-B1g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B2g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B3g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B1u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B2u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B3u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +multiplicity = 3.7570718 2S+1 = 4.0035343 +E1 = -73.91190492197107 Ecoul = 19.518721532329046 +cycle= 104 E= -54.393183389642 delta_E= 0 |g|= 7.14e-15 |ddm|= 3.11e-15 + CPU time for cycle= 104 11.38 sec, wall time 1.90 sec +diis-norm(errvec)=6.08487e-15 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570532215704474 LUMO (Ag) = 0.138978809548163 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16501425668619 LUMO = 0.138978809548163 + mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 + 1.29132757 2.38199042 2.38199042] +alpha-B1g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B2g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B3g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B1u nocc = 1 HOMO = -0.570532215704474 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B2u nocc = 1 HOMO = -0.570532215704475 LUMO = 0.155663701505693 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B3u nocc = 1 HOMO = -0.570532215704475 LUMO = 0.155663701505693 + mo_energy = [-0.57053222 0.1556637 1.03056747] +beta-Ag nocc = 2 HOMO = -0.73052502756273 LUMO = 0.16449461984671 + mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 + 1.41078679 2.56095567 2.56095567] +beta-B1g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B2g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B3g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B1u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B2u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B3u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +multiplicity = 3.7570718 2S+1 = 4.0035343 +E1 = -73.91190492197109 Ecoul = 19.518721532329046 +cycle= 105 E= -54.393183389642 delta_E= -1.42e-14 |g|= 1.14e-14 |ddm|= 5.11e-15 + CPU time for cycle= 105 11.19 sec, wall time 1.89 sec +diis-norm(errvec)=6.27181e-15 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570532215704474 LUMO (Ag) = 0.138978809548163 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16501425668619 LUMO = 0.138978809548163 + mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 + 1.29132757 2.38199042 2.38199042] +alpha-B1g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B2g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B3g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B1u nocc = 1 HOMO = -0.570532215704474 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B2u nocc = 1 HOMO = -0.570532215704475 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B3u nocc = 1 HOMO = -0.570532215704475 LUMO = 0.155663701505693 + mo_energy = [-0.57053222 0.1556637 1.03056747] +beta-Ag nocc = 2 HOMO = -0.73052502756273 LUMO = 0.164494619846711 + mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 + 1.41078679 2.56095567 2.56095567] +beta-B1g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B2g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B3g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B1u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B2u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B3u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +multiplicity = 3.7570718 2S+1 = 4.0035343 +E1 = -73.91190492197107 Ecoul = 19.51872153232905 +cycle= 106 E= -54.393183389642 delta_E= 2.13e-14 |g|= 9.37e-15 |ddm|= 4.44e-15 + CPU time for cycle= 106 10.89 sec, wall time 1.80 sec +diis-norm(errvec)=5.65615e-15 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570532215704474 LUMO (Ag) = 0.138978809548163 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16501425668619 LUMO = 0.138978809548163 + mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 + 1.29132757 2.38199042 2.38199042] +alpha-B1g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B2g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B3g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B1u nocc = 1 HOMO = -0.570532215704474 LUMO = 0.155663701505693 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B2u nocc = 1 HOMO = -0.570532215704475 LUMO = 0.155663701505693 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B3u nocc = 1 HOMO = -0.570532215704475 LUMO = 0.155663701505693 + mo_energy = [-0.57053222 0.1556637 1.03056747] +beta-Ag nocc = 2 HOMO = -0.73052502756273 LUMO = 0.16449461984671 + mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 + 1.41078679 2.56095567 2.56095567] +beta-B1g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B2g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B3g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B1u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B2u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B3u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +multiplicity = 3.7570718 2S+1 = 4.0035343 +E1 = -73.91190492197107 Ecoul = 19.518721532329053 +cycle= 107 E= -54.393183389642 delta_E= 0 |g|= 6.27e-15 |ddm|= 6.44e-15 + CPU time for cycle= 107 11.11 sec, wall time 1.89 sec +diis-norm(errvec)=7.92177e-15 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570532215704474 LUMO (Ag) = 0.138978809548163 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16501425668619 LUMO = 0.138978809548163 + mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 + 1.29132757 2.38199042 2.38199042] +alpha-B1g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B2g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B3g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B1u nocc = 1 HOMO = -0.570532215704474 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B2u nocc = 1 HOMO = -0.570532215704475 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B3u nocc = 1 HOMO = -0.570532215704475 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +beta-Ag nocc = 2 HOMO = -0.73052502756273 LUMO = 0.16449461984671 + mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 + 1.41078679 2.56095567 2.56095567] +beta-B1g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B2g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B3g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B1u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B2u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B3u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +multiplicity = 3.7570718 2S+1 = 4.0035343 +E1 = -73.91190492197107 Ecoul = 19.518721532329046 +cycle= 108 E= -54.393183389642 delta_E= -7.11e-15 |g|= 4.88e-15 |ddm|= 2.44e-15 + CPU time for cycle= 108 11.36 sec, wall time 1.90 sec +diis-norm(errvec)=1.07121e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570532215704474 LUMO (Ag) = 0.138978809548163 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16501425668619 LUMO = 0.138978809548163 + mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 + 1.29132757 2.38199042 2.38199042] +alpha-B1g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B2g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B3g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B1u nocc = 1 HOMO = -0.570532215704474 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B2u nocc = 1 HOMO = -0.570532215704475 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B3u nocc = 1 HOMO = -0.570532215704475 LUMO = 0.155663701505693 + mo_energy = [-0.57053222 0.1556637 1.03056747] +beta-Ag nocc = 2 HOMO = -0.73052502756273 LUMO = 0.16449461984671 + mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 + 1.41078679 2.56095567 2.56095567] +beta-B1g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B2g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B3g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B1u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B2u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B3u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +multiplicity = 3.7570718 2S+1 = 4.0035343 +E1 = -73.91190492197107 Ecoul = 19.518721532329042 +cycle= 109 E= -54.393183389642 delta_E= -7.11e-15 |g|= 1.38e-14 |ddm|= 2.22e-15 + CPU time for cycle= 109 11.56 sec, wall time 1.91 sec +diis-norm(errvec)=1.07012e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570532215704474 LUMO (Ag) = 0.138978809548163 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16501425668619 LUMO = 0.138978809548163 + mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 + 1.29132757 2.38199042 2.38199042] +alpha-B1g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B2g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B3g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B1u nocc = 1 HOMO = -0.570532215704474 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B2u nocc = 1 HOMO = -0.570532215704475 LUMO = 0.155663701505693 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B3u nocc = 1 HOMO = -0.570532215704475 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +beta-Ag nocc = 2 HOMO = -0.73052502756273 LUMO = 0.16449461984671 + mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 + 1.41078679 2.56095567 2.56095567] +beta-B1g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B2g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B3g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B1u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B2u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B3u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +multiplicity = 3.7570718 2S+1 = 4.0035343 +E1 = -73.91190492197106 Ecoul = 19.518721532329046 +cycle= 110 E= -54.393183389642 delta_E= 2.13e-14 |g|= 9.05e-15 |ddm|= 2e-15 + CPU time for cycle= 110 10.96 sec, wall time 1.80 sec +diis-norm(errvec)=8.55114e-15 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570532215704474 LUMO (Ag) = 0.138978809548163 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16501425668619 LUMO = 0.138978809548163 + mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 + 1.29132757 2.38199042 2.38199042] +alpha-B1g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B2g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B3g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B1u nocc = 1 HOMO = -0.570532215704474 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B2u nocc = 1 HOMO = -0.570532215704475 LUMO = 0.155663701505693 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B3u nocc = 1 HOMO = -0.570532215704474 LUMO = 0.155663701505693 + mo_energy = [-0.57053222 0.1556637 1.03056747] +beta-Ag nocc = 2 HOMO = -0.73052502756273 LUMO = 0.16449461984671 + mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 + 1.41078679 2.56095567 2.56095567] +beta-B1g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B2g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B3g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B1u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B2u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B3u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +multiplicity = 3.7570718 2S+1 = 4.0035343 +E1 = -73.91190492197107 Ecoul = 19.51872153232905 +cycle= 111 E= -54.393183389642 delta_E= -7.11e-15 |g|= 8.56e-15 |ddm|= 1.39e-15 + CPU time for cycle= 111 10.76 sec, wall time 1.80 sec +diis-norm(errvec)=1.03994e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570532215704474 LUMO (Ag) = 0.138978809548163 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16501425668619 LUMO = 0.138978809548163 + mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 + 1.29132757 2.38199042 2.38199042] +alpha-B1g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B2g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B3g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B1u nocc = 1 HOMO = -0.570532215704474 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B2u nocc = 1 HOMO = -0.570532215704474 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B3u nocc = 1 HOMO = -0.570532215704474 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +beta-Ag nocc = 2 HOMO = -0.73052502756273 LUMO = 0.164494619846709 + mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 + 1.41078679 2.56095567 2.56095567] +beta-B1g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B2g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B3g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B1u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B2u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B3u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +multiplicity = 3.7570718 2S+1 = 4.0035343 +E1 = -73.91190492197106 Ecoul = 19.51872153232904 +cycle= 112 E= -54.393183389642 delta_E= 0 |g|= 1.15e-14 |ddm|= 7.11e-15 + CPU time for cycle= 112 10.91 sec, wall time 1.88 sec +diis-norm(errvec)=9.28779e-15 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570532215704474 LUMO (Ag) = 0.138978809548163 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16501425668619 LUMO = 0.138978809548163 + mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 + 1.29132757 2.38199042 2.38199042] +alpha-B1g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B2g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B3g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B1u nocc = 1 HOMO = -0.570532215704474 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B2u nocc = 1 HOMO = -0.570532215704474 LUMO = 0.155663701505693 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B3u nocc = 1 HOMO = -0.570532215704474 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +beta-Ag nocc = 2 HOMO = -0.73052502756273 LUMO = 0.16449461984671 + mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 + 1.41078679 2.56095567 2.56095567] +beta-B1g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B2g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B3g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B1u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B2u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B3u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +multiplicity = 3.7570718 2S+1 = 4.0035343 +E1 = -73.91190492197106 Ecoul = 19.51872153232904 +cycle= 113 E= -54.393183389642 delta_E= 0 |g|= 5.7e-15 |ddm|= 4.22e-15 + CPU time for cycle= 113 10.82 sec, wall time 1.80 sec +diis-norm(errvec)=3.22711e-15 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570532215704474 LUMO (Ag) = 0.138978809548163 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16501425668619 LUMO = 0.138978809548163 + mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 + 1.29132757 2.38199042 2.38199042] +alpha-B1g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B2g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B3g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B1u nocc = 1 HOMO = -0.570532215704474 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B2u nocc = 1 HOMO = -0.570532215704475 LUMO = 0.155663701505693 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B3u nocc = 1 HOMO = -0.570532215704474 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +beta-Ag nocc = 2 HOMO = -0.730525027562729 LUMO = 0.16449461984671 + mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 + 1.41078679 2.56095567 2.56095567] +beta-B1g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B2g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B3g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B1u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B2u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B3u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +multiplicity = 3.7570718 2S+1 = 4.0035343 +E1 = -73.91190492197106 Ecoul = 19.518721532329035 +cycle= 114 E= -54.393183389642 delta_E= 0 |g|= 7.47e-15 |ddm|= 1.44e-15 + CPU time for cycle= 114 11.15 sec, wall time 1.81 sec +diis-norm(errvec)=1.11157e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570532215704474 LUMO (Ag) = 0.138978809548164 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16501425668619 LUMO = 0.138978809548164 + mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 + 1.29132757 2.38199042 2.38199042] +alpha-B1g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B2g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B3g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B1u nocc = 1 HOMO = -0.570532215704474 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B2u nocc = 1 HOMO = -0.570532215704475 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B3u nocc = 1 HOMO = -0.570532215704474 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +beta-Ag nocc = 2 HOMO = -0.73052502756273 LUMO = 0.16449461984671 + mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 + 1.41078679 2.56095567 2.56095567] +beta-B1g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B2g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B3g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B1u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B2u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B3u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +multiplicity = 3.7570718 2S+1 = 4.0035343 +E1 = -73.91190492197106 Ecoul = 19.518721532329042 +cycle= 115 E= -54.393183389642 delta_E= 0 |g|= 1.23e-14 |ddm|= 2.89e-15 + CPU time for cycle= 115 11.19 sec, wall time 1.90 sec +diis-norm(errvec)=9.75519e-15 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570532215704475 LUMO (Ag) = 0.138978809548163 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16501425668619 LUMO = 0.138978809548163 + mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 + 1.29132757 2.38199042 2.38199042] +alpha-B1g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B2g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B3g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B1u nocc = 1 HOMO = -0.570532215704475 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B2u nocc = 1 HOMO = -0.570532215704475 LUMO = 0.155663701505693 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B3u nocc = 1 HOMO = -0.570532215704475 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +beta-Ag nocc = 2 HOMO = -0.730525027562731 LUMO = 0.16449461984671 + mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 + 1.41078679 2.56095567 2.56095567] +beta-B1g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B2g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B3g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B1u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B2u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B3u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +multiplicity = 3.7570718 2S+1 = 4.0035343 +E1 = -73.91190492197107 Ecoul = 19.518721532329053 +cycle= 116 E= -54.393183389642 delta_E= 0 |g|= 8.12e-15 |ddm|= 1.04e-15 + CPU time for cycle= 116 11.35 sec, wall time 1.89 sec +diis-norm(errvec)=6.86598e-15 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570532215704474 LUMO (Ag) = 0.138978809548163 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16501425668619 LUMO = 0.138978809548163 + mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 + 1.29132757 2.38199042 2.38199042] +alpha-B1g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B2g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B3g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B1u nocc = 1 HOMO = -0.570532215704475 LUMO = 0.155663701505693 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B2u nocc = 1 HOMO = -0.570532215704475 LUMO = 0.155663701505693 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B3u nocc = 1 HOMO = -0.570532215704474 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +beta-Ag nocc = 2 HOMO = -0.73052502756273 LUMO = 0.16449461984671 + mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 + 1.41078679 2.56095567 2.56095567] +beta-B1g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B2g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B3g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B1u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B2u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B3u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +multiplicity = 3.7570718 2S+1 = 4.0035343 +E1 = -73.91190492197106 Ecoul = 19.51872153232904 +cycle= 117 E= -54.393183389642 delta_E= 0 |g|= 1.05e-14 |ddm|= 2.89e-15 + CPU time for cycle= 117 11.28 sec, wall time 1.90 sec +diis-norm(errvec)=7.36249e-15 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570532215704474 LUMO (Ag) = 0.138978809548164 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16501425668619 LUMO = 0.138978809548164 + mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 + 1.29132757 2.38199042 2.38199042] +alpha-B1g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B2g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B3g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B1u nocc = 1 HOMO = -0.570532215704475 LUMO = 0.155663701505693 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B2u nocc = 1 HOMO = -0.570532215704475 LUMO = 0.155663701505693 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B3u nocc = 1 HOMO = -0.570532215704474 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +beta-Ag nocc = 2 HOMO = -0.73052502756273 LUMO = 0.164494619846711 + mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 + 1.41078679 2.56095567 2.56095567] +beta-B1g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B2g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B3g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B1u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B2u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B3u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +multiplicity = 3.7570718 2S+1 = 4.0035343 +E1 = -73.91190492197107 Ecoul = 19.518721532329046 +cycle= 118 E= -54.393183389642 delta_E= -7.11e-15 |g|= 9.78e-15 |ddm|= 9.02e-16 + CPU time for cycle= 118 11.34 sec, wall time 2.25 sec +alpha HOMO (B1u) = -0.570532215704474 LUMO (Ag) = 0.138978809548164 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16501425668619 LUMO = 0.138978809548164 + mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 + 1.29132757 2.38199042 2.38199042] +alpha-B1g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B2g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B3g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B1u nocc = 1 HOMO = -0.570532215704474 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B2u nocc = 1 HOMO = -0.570532215704474 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B3u nocc = 1 HOMO = -0.570532215704475 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +beta-Ag nocc = 2 HOMO = -0.730525027562729 LUMO = 0.164494619846711 + mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 + 1.41078679 2.56095567 2.56095567] +beta-B1g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B2g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B3g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B1u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B2u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B3u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +multiplicity = 3.7570718 2S+1 = 4.0035343 +E1 = -73.91190492197109 Ecoul = 19.518721532329057 +Extra cycle E= -54.393183389642 delta_E= -7.11e-15 |g|= 7.89e-15 |ddm|= 9.02e-16 + CPU time for scf_cycle 1383.07 sec, wall time 232.10 sec + CPU time for SCF 1384.56 sec, wall time 232.33 sec +converged SCF energy = -54.393183389642 = 3.7570718 2S+1 = 4.0035343 From 88710a05b567ea034f9963cd7070fc0fe0713078 Mon Sep 17 00:00:00 2001 From: Simran Bhalla Date: Mon, 7 Jul 2025 12:27:51 -0400 Subject: [PATCH 2/6] add pyscf-mrcc calculations for N/NR/FC --- N/NR/FC/pyscf-mrcc/2z_ROHF.txt | 3682 -------------------------------- N/NR/FC/pyscf-mrcc/2z_UHF.txt | 907 ++++++++ 2 files changed, 907 insertions(+), 3682 deletions(-) delete mode 100644 N/NR/FC/pyscf-mrcc/2z_ROHF.txt diff --git a/N/NR/FC/pyscf-mrcc/2z_ROHF.txt b/N/NR/FC/pyscf-mrcc/2z_ROHF.txt deleted file mode 100644 index 9c3b307..0000000 --- a/N/NR/FC/pyscf-mrcc/2z_ROHF.txt +++ /dev/null @@ -1,3682 +0,0 @@ -#INFO: **** input file is /lustre06/project/6058907/simran1/pyscf-mrcc/input.py **** -import pyscf -from pyscf import cc, lib, tools, scf, symm, ao2mo -from pyscf.gto.basis import parse_gaussian -from pyscf.cc.mrcc import MRCCInterface -from pyscf.scf import atom_hf - -name = 'out' -mol = pyscf.M( - atom = ''' - N - ''', - unit = 'angstrom', - basis = { - 'N' : parse_gaussian.load('N-aVDZ-EMSL.gbs', 'N') - }, - charge = 0, - spin = 3, - symmetry = True, - verbose = 9, - symmetry_subgroup = 'D2h', - output = name +'.txt', - max_memory = 4000, -) - -original_AtomSphAverageRHF = atom_hf.AtomSphAverageRHF - -class CustomAtomSphAverageRHF(original_AtomSphAverageRHF): - def __init__(self, mol): - super().__init__(mol) - self.max_cycle = 100 - self.direct_scf = False - -atom_hf.AtomSphAverageRHF = CustomAtomSphAverageRHF - -mf = mol.RHF().set( - conv_tol=1e-15, - max_cycle=9999, - ddm_tol=1e-15, - direct_scf=False, - chkfile=name + '.chk', - init_guess='atom', - irrep_nelec={'Ag': 4, 'B3u': 1, 'B2u': 1, 'B1u': 1} -) - -mf.kernel() - -atom_hf.AtomSphAverageRHF = original_AtomSphAverageRHF -#pyscf.tools.fcidump.from_chkfile_uhf('FCIdump',name+'.chk',tol=1e-18, float_format='% 0.20E',molpro_orbsym=False,orbsym=None) -pyscf.tools.fcidump.from_scf(mf,'fort.55',tol=1e-18, float_format='% 0.20E',molpro_orbsym=False) - -#MRCCInterface.run_mrcc(mf, fort_file='fort.55', mrcc_input_file='MINP', tol=1e-18, float_format='% 0.20E', molpro_orbsym=False) -#INFO: ******************** input file end ******************** - - -System: uname_result(system='Linux', node='narval3', release='4.18.0-553.50.1.el8_10.x86_64', version='#1 SMP Wed Apr 16 11:36:26 UTC 2025', machine='x86_64') Threads 64 -Python 3.13.2 (main, Feb 5 2025, 15:09:29) [GCC 13.3.0] -numpy 2.2.2 scipy 1.15.1 h5py 3.12.1 -Date: Wed Jun 4 19:37:07 2025 -PySCF version 2.8.0 -PySCF path /lustre06/project/6058907/simran1/pyscf-mrcc/lib/python3.13/site-packages/pyscf - -[CONFIG] ARGPARSE = False -[CONFIG] DEBUG = False -[CONFIG] MAX_MEMORY = 4000 -[CONFIG] TMPDIR = /tmp -[CONFIG] UNIT = angstrom -[CONFIG] VERBOSE = 3 -[CONFIG] conf_file = None -[INPUT] verbose = 9 -[INPUT] max_memory = 4000 -[INPUT] num. atoms = 1 -[INPUT] num. electrons = 7 -[INPUT] charge = 0 -[INPUT] spin (= nelec alpha-beta = 2S) = 3 -[INPUT] symmetry True subgroup D2h -[INPUT] Mole.unit = angstrom -[INPUT] Symbol X Y Z unit X Y Z unit Magmom -[INPUT] 1 N 0.000000000000 0.000000000000 0.000000000000 AA 0.000000000000 0.000000000000 0.000000000000 Bohr 0.0 -[INPUT] ---------------- BASIS SET ---------------- -[INPUT] l, kappa, [nprim/nctr], expnt, c_1 c_2 ... -[INPUT] N -[INPUT] 0 0 [9 /2 ] 9046 0.0007 -0.000153 - 1357 0.005389 -0.001208 - 309.3 0.027406 -0.005992 - 87.73 0.103207 -0.024544 - 28.56 0.278723 -0.067459 - 10.21 0.44854 -0.158078 - 3.838 0.278238 -0.121831 - 0.7466 0.01544 0.549003 - 0.2248 -0.002864 0.578815 -[INPUT] 0 0 [1 /1 ] 0.2248 1 -[INPUT] 0 0 [1 /1 ] 0.06124 1 -[INPUT] 1 0 [4 /1 ] 13.55 0.039919 - 2.917 0.217169 - 0.7973 0.510319 - 0.2185 0.462214 -[INPUT] 1 0 [1 /1 ] 0.2185 1 -[INPUT] 1 0 [1 /1 ] 0.05611 1 -[INPUT] 2 0 [1 /1 ] 0.817 1 -[INPUT] 2 0 [1 /1 ] 0.23 1 - -nuclear repulsion = 0 -point group symmetry = SO3, use subgroup D2h -symmetry origin: [0. 0. 0.] -symmetry axis x: [1. 0. 0.] -symmetry axis y: [0. 1. 0.] -symmetry axis z: [0. 0. 1.] -num. orbitals of irrep Ag = 8 -num. orbitals of irrep B1g = 2 -num. orbitals of irrep B2g = 2 -num. orbitals of irrep B3g = 2 -num. orbitals of irrep B1u = 3 -num. orbitals of irrep B2u = 3 -num. orbitals of irrep B3u = 3 -number of shells = 8 -number of NR pGTOs = 39 -number of NR cGTOs = 23 -basis = {'N': [[0, [9046.0, 0.0007, -0.000153], [1357.0, 0.005389, -0.001208], [309.3, 0.027406, -0.005992], [87.73, 0.103207, -0.024544], [28.56, 0.278723, -0.067459], [10.21, 0.44854, -0.158078], [3.838, 0.278238, -0.121831], [0.7466, 0.01544, 0.549003], [0.2248, -0.002864, 0.578815]], [0, [0.2248, 1.0]], [0, [0.06124, 1.0]], [1, [13.55, 0.039919], [2.917, 0.217169], [0.7973, 0.510319], [0.2185, 0.462214]], [1, [0.2185, 1.0]], [1, [0.05611, 1.0]], [2, [0.817, 1.0]], [2, [0.23, 1.0]]]} -ecp = {} -bas 0, expnt(s) = [9.046e+03 1.357e+03 3.093e+02 8.773e+01 2.856e+01 1.021e+01 3.838e+00 - 7.466e-01 2.248e-01] -bas 1, expnt(s) = [0.2248] -bas 2, expnt(s) = [0.06124] -bas 3, expnt(s) = [13.55 2.917 0.7973 0.2185] -bas 4, expnt(s) = [0.2185] -bas 5, expnt(s) = [0.05611] -bas 6, expnt(s) = [0.817] -bas 7, expnt(s) = [0.23] -CPU time: 0.97 -arg.atm = [[ 7 20 1 23 0 0]] -arg.bas = [[ 0 0 9 2 0 24 33 0] - [ 0 0 1 1 0 51 52 0] - [ 0 0 1 1 0 53 54 0] - [ 0 1 4 1 0 55 59 0] - [ 0 1 1 1 0 63 64 0] - [ 0 1 1 1 0 65 66 0] - [ 0 2 1 1 0 67 68 0] - [ 0 2 1 1 0 69 70 0]] -arg.env = [ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 - 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 - 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 - 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 - 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 - 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 - 9.04600000e+03 1.35700000e+03 3.09300000e+02 8.77300000e+01 - 2.85600000e+01 1.02100000e+01 3.83800000e+00 7.46600000e-01 - 2.24800000e-01 1.64042177e+00 3.04409439e+00 5.10676225e+00 - 7.47455423e+00 8.69974465e+00 6.47270078e+00 1.92757026e+00 - 3.13312939e-02 -2.36230130e-03 -3.58549285e-01 -6.82365109e-01 - -1.11653344e+00 -1.77754839e+00 -2.10558871e+00 -2.28115991e+00 - -8.44017650e-01 1.11405261e+00 4.77421529e-01 2.24800000e-01 - 8.24825833e-01 6.12400000e-02 3.11022216e-01 1.35500000e+01 - 2.91700000e+00 7.97300000e-01 2.18500000e-01 3.02752891e+00 - 2.41519886e+00 1.12163995e+00 2.01438243e-01 2.18500000e-01 - 4.35811508e-01 5.61100000e-02 7.96681493e-02 8.17000000e-01 - 1.83196843e+00 2.30000000e-01 1.99321019e-01] -ecpbas = [] - - -******** ******** -method = SymAdaptedROHF -initial guess = atom -damping factor = 0 -level_shift factor = 0 -DIIS = -diis_start_cycle = 1 -diis_space = 8 -diis_damp = 0 -SCF conv_tol = 1e-15 -SCF conv_tol_grad = None -SCF ddm_tol = 1e-15 -SCF max_cycles = 9999 -direct_scf = False -chkfile to save SCF result = out.chk -max_memory 4000 MB (current use 85 MB) -num. doubly occ = 2 num. singly occ = 3 -irrep_nelec {'Ag': 4, 'B3u': 1, 'B2u': 1, 'B1u': 1} -Freeze 7 electrons in irreps ['Ag', 'B3u', 'B2u', 'B1u'] - 0 free electrons in irreps B1g B2g B3g -cond(S) = 88.23255039944318 -Set gradient conv threshold to 3.16228e-08 -Initial guess from the superposition of atomic densities. -Spherically averaged atomic HF for {'N'} - - -******** ******** -method = CustomAtomSphAverageRHF -initial guess = minao -damping factor = 0 -level_shift factor = 0 -DIIS = -diis_start_cycle = 1 -diis_space = 8 -diis_damp = 0 -SCF conv_tol = 1e-09 -SCF conv_tol_grad = None -SCF ddm_tol = 1e-10 -SCF max_cycles = 100 -direct_scf = False -chkfile to save SCF result = /tmp/tmpx8vzksnp -max_memory 4000 MB (current use 86 MB) -atom = N -Set gradient conv threshold to 3.16228e-05 -Initial guess from minao. -Nelec from initial guess = 6.998830474197233 -E1 = -74.23914991285118 E_coul = 20.45735422537929 -init E= -53.7817956874719 -l = 0 e_0 = -15.5387546 -l = 0 e_1 = -0.914097449 -l = 0 e_2 = 0.153713476 -l = 0 e_3 = 1.37196991 -l = 1 e_0 = -0.166064547 -l = 1 e_1 = 0.175566151 -l = 1 e_2 = 1.13819897 -l = 2 e_0 = 0.691314519 -l = 2 e_1 = 2.49882579 - CPU time for initialize scf 10.27 sec, wall time 1.70 sec -l = 0 e_0 = -15.5387546 -l = 0 e_1 = -0.914097449 -l = 0 e_2 = 0.153713476 -l = 0 e_3 = 1.37196991 -l = 1 e_0 = -0.166064547 -l = 1 e_1 = 0.175566151 -l = 1 e_2 = 1.13819897 -l = 2 e_0 = 0.691314519 -l = 2 e_1 = 2.49882579 -l = 0 occ = 2 + 0 -l = 1 occ = 0 + 1 -l = 2 occ = 0 + 0 -l = 3 occ = 0 + 0 -E1 = -72.54049767912306 E_coul = 18.71039081753589 -cycle= 1 E= -53.8301068615872 delta_E= -0.0483 |g|= 0 |ddm|= 0.397 - CPU time for cycle= 1 2.16 sec, wall time 0.31 sec -diis-norm(errvec)=0.260557 -diis-c [-0.06788971 1. ] -l = 0 e_0 = -15.9940735 -l = 0 e_1 = -1.09872612 -l = 0 e_2 = 0.129031889 -l = 0 e_3 = 1.2418988 -l = 1 e_0 = -0.317483606 -l = 1 e_1 = 0.157761231 -l = 1 e_2 = 1.00176589 -l = 2 e_0 = 0.640229144 -l = 2 e_1 = 2.33993257 -l = 0 occ = 2 + 0 -l = 1 occ = 0 + 1 -l = 2 occ = 0 + 0 -l = 3 occ = 0 + 0 -E1 = -73.4180670478482 E_coul = 19.578323560245654 -cycle= 2 E= -53.8397434876025 delta_E= -0.00964 |g|= 0 |ddm|= 0.436 - CPU time for cycle= 2 4.19 sec, wall time 0.70 sec -diis-norm(errvec)=0.105875 -diis-c [-5.89599037e-04 2.84303569e-01 7.15696431e-01] -l = 0 e_0 = -15.8285411 -l = 0 e_1 = -1.03608023 -l = 0 e_2 = 0.13748539 -l = 0 e_3 = 1.28594555 -l = 1 e_0 = -0.261182486 -l = 1 e_1 = 0.165046201 -l = 1 e_2 = 1.05212377 -l = 2 e_0 = 0.6588248 -l = 2 e_1 = 2.39808118 -l = 0 occ = 2 + 0 -l = 1 occ = 0 + 1 -l = 2 occ = 0 + 0 -l = 3 occ = 0 + 0 -E1 = -73.12168469609958 E_coul = 19.27909870479826 -cycle= 3 E= -53.8425859913013 delta_E= -0.00284 |g|= 0 |ddm|= 0.0974 - CPU time for cycle= 3 4.73 sec, wall time 0.80 sec -diis-norm(errvec)=0.0112253 -diis-c [-1.62028534e-06 -9.99080254e-02 -1.29889418e-01 1.22979744e+00] -l = 0 e_0 = -15.8366919 -l = 0 e_1 = -1.04058211 -l = 0 e_2 = 0.137004411 -l = 0 e_3 = 1.28331066 -l = 1 e_0 = -0.263501946 -l = 1 e_1 = 0.164910311 -l = 1 e_2 = 1.05025053 -l = 2 e_0 = 0.658060396 -l = 2 e_1 = 2.39564485 -l = 0 occ = 2 + 0 -l = 1 occ = 0 + 1 -l = 2 occ = 0 + 0 -l = 3 occ = 0 + 0 -E1 = -73.13711053379848 E_coul = 19.294505958430058 -cycle= 4 E= -53.8426045753684 delta_E= -1.86e-05 |g|= 0 |ddm|= 0.0229 - CPU time for cycle= 4 4.45 sec, wall time 0.79 sec -diis-norm(errvec)=0.000610928 -diis-c [-1.42439838e-08 3.08092896e-03 6.34281718e-03 -7.54204222e-02 - 1.06599668e+00] -l = 0 e_0 = -15.837082 -l = 0 e_1 = -1.04086367 -l = 0 e_2 = 0.136887696 -l = 0 e_3 = 1.28301244 -l = 1 e_0 = -0.263687448 -l = 1 e_1 = 0.164828545 -l = 1 e_2 = 1.0499663 -l = 2 e_0 = 0.657894731 -l = 2 e_1 = 2.39532464 -l = 0 occ = 2 + 0 -l = 1 occ = 0 + 1 -l = 2 occ = 0 + 0 -l = 3 occ = 0 + 0 -E1 = -73.13826526880831 E_coul = 19.29566062872177 -cycle= 5 E= -53.8426046400865 delta_E= -6.47e-08 |g|= 0 |ddm|= 0.00102 - CPU time for cycle= 5 4.37 sec, wall time 0.70 sec -diis-norm(errvec)=1.1181e-05 -diis-c [-1.16701003e-11 2.66632123e-04 1.31418557e-04 -1.24296347e-03 - -6.73654202e-02 1.06821033e+00] -l = 0 e_0 = -15.8370799 -l = 0 e_1 = -1.04086778 -l = 0 e_2 = 0.136886364 -l = 0 e_3 = 1.28301199 -l = 1 e_0 = -0.263690114 -l = 1 e_1 = 0.16482884 -l = 1 e_2 = 1.04996609 -l = 2 e_0 = 0.657892667 -l = 2 e_1 = 2.39532316 -l = 0 occ = 2 + 0 -l = 1 occ = 0 + 1 -l = 2 occ = 0 + 0 -l = 3 occ = 0 + 0 -E1 = -73.13824117292528 E_coul = 19.29563653276565 -cycle= 6 E= -53.8426046401596 delta_E= -7.31e-11 |g|= 0 |ddm|= 8.51e-06 - CPU time for cycle= 6 4.60 sec, wall time 0.80 sec -diis-norm(errvec)=3.88963e-07 -diis-c [-2.72129299e-16 -2.07038575e-06 1.53684753e-05 -1.30004497e-04 - 5.17340855e-03 -8.90442548e-02 1.08398755e+00] -l = 0 e_0 = -15.8370804 -l = 0 e_1 = -1.0408682 -l = 0 e_2 = 0.136886329 -l = 0 e_3 = 1.28301192 -l = 1 e_0 = -0.263690432 -l = 1 e_1 = 0.164828861 -l = 1 e_2 = 1.04996597 -l = 2 e_0 = 0.657892556 -l = 2 e_1 = 2.39532295 -l = 0 occ = 2 + 0 -l = 1 occ = 0 + 1 -l = 2 occ = 0 + 0 -l = 3 occ = 0 + 0 -E1 = -73.13824084052624 E_coul = 19.295636200366474 -cycle= 7 E= -53.8426046401598 delta_E= -1.35e-13 |g|= 0 |ddm|= 2.97e-07 - CPU time for cycle= 7 4.55 sec, wall time 0.71 sec -diis-norm(errvec)=5.52726e-09 -Linear dependence found in DIIS error vectors. -diis-c [-1.15056475e-15 -8.70524501e-07 7.15447074e-06 -6.06279841e-05 - 2.36966505e-03 -4.07630577e-02 4.96522703e-01 5.41925034e-01] -l = 0 e_0 = -15.8370804 -l = 0 e_1 = -1.0408682 -l = 0 e_2 = 0.136886328 -l = 0 e_3 = 1.28301192 -l = 1 e_0 = -0.263690434 -l = 1 e_1 = 0.164828861 -l = 1 e_2 = 1.04996597 -l = 2 e_0 = 0.657892555 -l = 2 e_1 = 2.39532295 -l = 0 occ = 2 + 0 -l = 1 occ = 0 + 1 -l = 2 occ = 0 + 0 -l = 3 occ = 0 + 0 -E1 = -73.13824084330038 E_coul = 19.295636203140592 -cycle= 8 E= -53.8426046401598 delta_E= -2.84e-14 |g|= 0 |ddm|= 5.2e-09 - CPU time for cycle= 8 4.30 sec, wall time 0.70 sec -diis-norm(errvec)=2.80852e-09 -Linear dependence found in DIIS error vectors. -diis-c [-9.68780734e-16 -5.38151853e-07 4.67901648e-06 -3.96827557e-05 - 1.53682646e-03 -2.64276862e-02 3.22013236e-01 3.51457679e-01 - 3.51455487e-01] -l = 0 e_0 = -15.8370804 -l = 0 e_1 = -1.0408682 -l = 0 e_2 = 0.136886328 -l = 0 e_3 = 1.28301192 -l = 1 e_0 = -0.263690434 -l = 1 e_1 = 0.164828861 -l = 1 e_2 = 1.04996597 -l = 2 e_0 = 0.657892555 -l = 2 e_1 = 2.39532295 -l = 0 occ = 2 + 0 -l = 1 occ = 0 + 1 -l = 2 occ = 0 + 0 -l = 3 occ = 0 + 0 -E1 = -73.13824084417546 E_coul = 19.29563620401569 -cycle= 9 E= -53.8426046401598 delta_E= 2.84e-14 |g|= 0 |ddm|= 1.7e-09 - CPU time for cycle= 9 4.69 sec, wall time 0.80 sec -diis-norm(errvec)=1.9207e-09 -Linear dependence found in DIIS error vectors. -diis-c [-3.06429683e-16 2.59654571e-01 3.86947014e-06 -3.31945197e-05 - 1.10216250e-03 -1.88786933e-02 2.38888727e-01 2.59616850e-01 - 2.59645708e-01] -l = 0 e_0 = -15.8370804 -l = 0 e_1 = -1.0408682 -l = 0 e_2 = 0.136886328 -l = 0 e_3 = 1.28301192 -l = 1 e_0 = -0.263690435 -l = 1 e_1 = 0.16482886 -l = 1 e_2 = 1.04996597 -l = 2 e_0 = 0.657892555 -l = 2 e_1 = 2.39532295 -l = 0 occ = 2 + 0 -l = 1 occ = 0 + 1 -l = 2 occ = 0 + 0 -l = 3 occ = 0 + 0 -E1 = -73.13824084681345 E_coul = 19.295636206653697 -cycle= 10 E= -53.8426046401597 delta_E= 1.42e-14 |g|= 0 |ddm|= 2.17e-09 - CPU time for cycle= 10 4.54 sec, wall time 0.80 sec -diis-norm(errvec)=8.75201e-10 -Linear dependence found in DIIS error vectors. -diis-c [-2.79842636e-17 2.49494729e-01 2.49408037e-01 1.94677758e-08 - -5.15342727e-06 -4.13841631e-05 2.96506295e-03 2.48841762e-01 - 2.49336927e-01] -l = 0 e_0 = -15.8370804 -l = 0 e_1 = -1.0408682 -l = 0 e_2 = 0.136886328 -l = 0 e_3 = 1.28301192 -l = 1 e_0 = -0.263690435 -l = 1 e_1 = 0.164828861 -l = 1 e_2 = 1.04996597 -l = 2 e_0 = 0.657892555 -l = 2 e_1 = 2.39532295 -l = 0 occ = 2 + 0 -l = 1 occ = 0 + 1 -l = 2 occ = 0 + 0 -l = 3 occ = 0 + 0 -E1 = -73.13824084515144 E_coul = 19.29563620499169 -cycle= 11 E= -53.8426046401597 delta_E= 0 |g|= 0 |ddm|= 6.24e-10 - CPU time for cycle= 11 4.22 sec, wall time 0.70 sec -diis-norm(errvec)=5.80131e-10 -Linear dependence found in DIIS error vectors. -diis-c [ 6.07956825e-17 2.00335126e-01 2.00266226e-01 2.00525858e-01 - -3.09163484e-06 4.09799461e-05 -1.19969053e-03 1.99823358e-01 - 2.00211233e-01] -l = 0 e_0 = -15.8370804 -l = 0 e_1 = -1.0408682 -l = 0 e_2 = 0.136886328 -l = 0 e_3 = 1.28301192 -l = 1 e_0 = -0.263690436 -l = 1 e_1 = 0.164828861 -l = 1 e_2 = 1.04996597 -l = 2 e_0 = 0.657892555 -l = 2 e_1 = 2.39532295 -l = 0 occ = 2 + 0 -l = 1 occ = 0 + 1 -l = 2 occ = 0 + 0 -l = 3 occ = 0 + 0 -E1 = -73.1382408453689 E_coul = 19.295636205209107 -cycle= 12 E= -53.8426046401598 delta_E= -4.26e-14 |g|= 0 |ddm|= 1.58e-10 - CPU time for cycle= 12 4.74 sec, wall time 0.80 sec -diis-norm(errvec)=4.18796e-10 -Linear dependence found in DIIS error vectors. -diis-c [-5.15090296e-17 1.67580118e-01 1.67879935e-01 1.68043075e-01 - 1.68119551e-01 1.28101703e-04 -5.33215918e-03 1.66310637e-01 - 1.67270741e-01] -l = 0 e_0 = -15.8370804 -l = 0 e_1 = -1.0408682 -l = 0 e_2 = 0.136886328 -l = 0 e_3 = 1.28301192 -l = 1 e_0 = -0.263690436 -l = 1 e_1 = 0.164828861 -l = 1 e_2 = 1.04996597 -l = 2 e_0 = 0.657892555 -l = 2 e_1 = 2.39532295 -l = 0 occ = 2 + 0 -l = 1 occ = 0 + 1 -l = 2 occ = 0 + 0 -l = 3 occ = 0 + 0 -E1 = -73.13824084635351 E_coul = 19.29563620619371 -cycle= 13 E= -53.8426046401598 delta_E= -1.42e-14 |g|= 0 |ddm|= 2.6e-10 - CPU time for cycle= 13 3.97 sec, wall time 0.61 sec -diis-norm(errvec)=2.21154e-10 -Linear dependence found in DIIS error vectors. -diis-c [ 2.27046017e-16 1.43051022e-01 1.43161170e-01 1.43288184e-01 - 1.43333187e-01 1.43392244e-01 -1.50506714e-03 1.42387752e-01 - 1.42891507e-01] -l = 0 e_0 = -15.8370804 -l = 0 e_1 = -1.0408682 -l = 0 e_2 = 0.136886328 -l = 0 e_3 = 1.28301192 -l = 1 e_0 = -0.263690436 -l = 1 e_1 = 0.164828861 -l = 1 e_2 = 1.04996597 -l = 2 e_0 = 0.657892555 -l = 2 e_1 = 2.39532295 -l = 0 occ = 2 + 0 -l = 1 occ = 0 + 1 -l = 2 occ = 0 + 0 -l = 3 occ = 0 + 0 -E1 = -73.13824084717173 E_coul = 19.295636207012 -cycle= 14 E= -53.8426046401597 delta_E= 7.11e-14 |g|= 0 |ddm|= 5.77e-10 - CPU time for cycle= 14 4.67 sec, wall time 0.80 sec -diis-norm(errvec)=3.77495e-10 -Linear dependence found in DIIS error vectors. -diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01] -l = 0 e_0 = -15.8370804 -l = 0 e_1 = -1.0408682 -l = 0 e_2 = 0.136886328 -l = 0 e_3 = 1.28301192 -l = 1 e_0 = -0.263690436 -l = 1 e_1 = 0.164828861 -l = 1 e_2 = 1.04996597 -l = 2 e_0 = 0.657892555 -l = 2 e_1 = 2.39532295 -l = 0 occ = 2 + 0 -l = 1 occ = 0 + 1 -l = 2 occ = 0 + 0 -l = 3 occ = 0 + 0 -E1 = -73.1382408468954 E_coul = 19.295636206735633 -cycle= 15 E= -53.8426046401598 delta_E= -2.84e-14 |g|= 0 |ddm|= 2.45e-10 - CPU time for cycle= 15 4.86 sec, wall time 0.80 sec -diis-norm(errvec)=2.53856e-10 -Linear dependence found in DIIS error vectors. -diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01] -l = 0 e_0 = -15.8370804 -l = 0 e_1 = -1.0408682 -l = 0 e_2 = 0.136886328 -l = 0 e_3 = 1.28301192 -l = 1 e_0 = -0.263690436 -l = 1 e_1 = 0.164828861 -l = 1 e_2 = 1.04996597 -l = 2 e_0 = 0.657892555 -l = 2 e_1 = 2.39532295 -l = 0 occ = 2 + 0 -l = 1 occ = 0 + 1 -l = 2 occ = 0 + 0 -l = 3 occ = 0 + 0 -E1 = -73.13824084636524 E_coul = 19.295636206205444 -cycle= 16 E= -53.8426046401598 delta_E= -2.84e-14 |g|= 0 |ddm|= 9.92e-11 - CPU time for cycle= 16 4.44 sec, wall time 0.79 sec -l = 0 e_0 = -15.8370804 -l = 0 e_1 = -1.0408682 -l = 0 e_2 = 0.136886328 -l = 0 e_3 = 1.28301192 -l = 1 e_0 = -0.263690436 -l = 1 e_1 = 0.164828861 -l = 1 e_2 = 1.04996597 -l = 2 e_0 = 0.657892555 -l = 2 e_1 = 2.39532295 -l = 0 occ = 2 + 0 -l = 1 occ = 0 + 1 -l = 2 occ = 0 + 0 -l = 3 occ = 0 + 0 -E1 = -73.13824084583261 E_coul = 19.295636205672825 -Extra cycle E= -53.8426046401598 delta_E= 0 |g|= 0 |ddm|= 9.92e-11 - CPU time for scf_cycle 81.38 sec, wall time 13.50 sec - CPU time for SCF 81.38 sec, wall time 13.51 sec -Atomic HF for atom N converged. SCF energy = -53.8426046401598 - -Atom N, E = -53.8426046402 -Nelec from initial guess = (np.float64(3.5000000000000027), np.float64(3.5000000000000027)) -E1 = -73.13824084583261 Ecoul = 19.29563620567283 -init E= -53.8426046401598 - CPU time for initialize scf 90.10 sec, wall time 15.64 sec -HOMO (B1u) = -0.263690435873537 LUMO (Ag) = 0.13688632756479 -double occ irrep_nelec = [2, 0, 0, 0, 0, 0, 0] -single occ irrep_nelec = [0, 0, 0, 0, 1, 1, 1] - Roothaan | alpha | beta - Highest 2-occ = -1.04086820030248 | -1.04086820030248 | -1.04086820030248 - Lowest 0-occ = 0.13688632756479 | 0.136886327564789 | 0.136886327564789 - 1-occ = -0.263690435873537 | -0.263690435873537 | -0.263690435873537 - 1-occ = -0.263690435873537 | -0.263690435873537 | -0.263690435873537 - 1-occ = -0.263690435873538 | -0.263690435873538 | -0.263690435873538 - Roothaan mo_energy = -[-15.83708036 -1.0408682 0.13688633 0.65789255 0.65789255 - 1.28301192 2.39532295 2.39532295 0.65789255 2.39532295 - 0.65789255 2.39532295 0.65789255 2.39532295 -0.26369044 - 0.16482886 1.04996597 -0.26369044 0.16482886 1.04996597 - -0.26369044 0.16482886 1.04996597] - alpha mo_energy = -[-15.83708036 -1.0408682 0.13688633 0.65789255 0.65789255 - 1.28301192 2.39532295 2.39532295 0.65789255 2.39532295 - 0.65789255 2.39532295 0.65789255 2.39532295 -0.26369044 - 0.16482886 1.04996597 -0.26369044 0.16482886 1.04996597 - -0.26369044 0.16482886 1.04996597] - beta mo_energy = -[-15.83708036 -1.0408682 0.13688633 0.65789255 0.65789255 - 1.28301192 2.39532295 2.39532295 0.65789255 2.39532295 - 0.65789255 2.39532295 0.65789255 2.39532295 -0.26369044 - 0.16482886 1.04996597 -0.26369044 0.16482886 1.04996597 - -0.26369044 0.16482886 1.04996597] -E1 = -73.1382408460684 Ecoul = 18.7810061285935 -cycle= 1 E= -54.3572347174749 delta_E= -0.515 |g|= 0.173 |ddm|= 0.402 - CPU time for cycle= 1 2.23 sec, wall time 0.39 sec -diis-norm(errvec)=0.244356 -diis-c [-0.05970968 1. ] -HOMO (B3u) = -0.277599927146499 LUMO (Ag) = 0.136886327567234 -double occ irrep_nelec = [2, 0, 0, 0, 0, 0, 0] -single occ irrep_nelec = [0, 0, 0, 0, 1, 1, 1] - Roothaan | alpha | beta - Highest 2-occ = -1.04086820027987 | -1.23246493043055 | -0.849271470129189 - Lowest 0-occ = 0.136886327567234 | 0.121392502011115 | 0.152380153123352 - 1-occ = -0.277599927146501 | -0.613521580171838 | 0.112604085104589 - 1-occ = -0.277599927146501 | -0.613521580171839 | 0.112604085104589 - 1-occ = -0.277599927146499 | -0.613521580171838 | 0.112604085104591 - Roothaan mo_energy = -[-15.83708036 -1.0408682 0.13688633 0.65789255 0.65789255 - 1.28301192 2.39532295 2.39532295 0.65789255 2.39532295 - 0.65789255 2.39532295 0.65789255 2.39532295 -0.27759993 - 0.17440098 1.05430335 -0.27759993 0.17440098 1.05430335 - -0.27759993 0.17440098 1.05430335] - alpha mo_energy = -[-15.87220165 -1.23246493 0.1213925 0.61854227 0.61854227 - 1.23419923 2.31704691 2.31704691 0.61854227 2.31704691 - 0.61854227 2.31704691 0.61854227 2.31704691 -0.61352158 - 0.1467316 0.98023035 -0.61352158 0.1467316 0.98023035 - -0.61352158 0.1467316 0.98023035] - beta mo_energy = -[-15.80195908 -0.84927147 0.15238015 0.69724284 0.69724284 - 1.33182461 2.47359898 2.47359898 0.69724284 2.47359898 - 0.69724284 2.47359898 0.69724284 2.47359898 0.11260409 - 0.16514308 1.11102126 0.11260409 0.16514308 1.11102126 - 0.11260409 0.16514308 1.11102126] -E1 = -74.17443421163453 Ecoul = 19.78930067411909 -cycle= 2 E= -54.3851335375154 delta_E= -0.0279 |g|= 0.106 |ddm|= 0.231 - CPU time for cycle= 2 4.88 sec, wall time 0.75 sec -diis-norm(errvec)=0.15006 -diis-c [-0.00988368 0.33491137 0.66508863] -HOMO (B1u) = -0.192010339533738 LUMO (Ag) = 0.148164117664098 -double occ irrep_nelec = [2, 0, 0, 0, 0, 0, 0] -single occ irrep_nelec = [0, 0, 0, 0, 1, 1, 1] - Roothaan | alpha | beta - Highest 2-occ = -0.962457683226579 | -1.13185236960837 | -0.71456746715383 - Lowest 0-occ = 0.148164117664098 | 0.143288100034043 | 0.164279360947322 - 1-occ = -0.192010339533738 | -0.542658728256044 | 0.234955215904052 - 1-occ = -0.192010339533739 | -0.542658728256045 | 0.234955215904051 - 1-occ = -0.192010339533738 | -0.542658728256045 | 0.234955215904051 - Roothaan mo_energy = -[-15.65464308 -0.96245768 0.14816412 0.68082097 0.68082097 - 1.33810334 2.46241706 2.46241706 0.68082097 2.46241706 - 0.68082097 2.46241706 0.68082097 2.46241706 -0.19201034 - 0.16822022 1.10273039 -0.19201034 0.16822022 1.10273039 - -0.19201034 0.16822022 1.10273039] - alpha mo_energy = -[-15.60668878 -1.13185237 0.1432881 0.66020991 0.66020991 - 1.31206467 2.40705957 2.40705957 0.66020991 2.40705957 - 0.66020991 2.40705957 0.66020991 2.40705957 -0.54265873 - 0.15781861 1.05111098 -0.54265873 0.15781861 1.05111098 - -0.54265873 0.15781861 1.05111098] - beta mo_energy = -[-15.51887121 -0.71456747 0.16427936 0.72437413 0.72437413 - 1.42022724 2.58549578 2.58549578 0.72437413 2.58549578 - 0.72437413 2.58549578 0.72437413 2.58549578 0.23495522 - 0.17915627 1.206244 0.23495522 0.17915627 1.206244 - 0.23495522 0.17915627 1.206244 ] -E1 = -73.91759605362591 Ecoul = 19.52793441482802 -cycle= 3 E= -54.3896616387979 delta_E= -0.00453 |g|= 0.024 |ddm|= 0.0983 - CPU time for cycle= 3 4.84 sec, wall time 0.80 sec -diis-norm(errvec)=0.0338881 -diis-c [-6.51400647e-05 -1.14369369e-01 -3.51640112e-01 1.46600948e+00] -HOMO (B2u) = -0.181276200603885 LUMO (Ag) = 0.151024533281144 -double occ irrep_nelec = [2, 0, 0, 0, 0, 0, 0] -single occ irrep_nelec = [0, 0, 0, 0, 1, 1, 1] - Roothaan | alpha | beta - Highest 2-occ = -0.948118668504833 | -1.15408664991359 | -0.744562850346901 - Lowest 0-occ = 0.151024533281144 | 0.138973541740385 | 0.162195652744538 - 1-occ = -0.181276200603885 | -0.565202338744389 | 0.205334895869447 - 1-occ = -0.181276200603885 | -0.565202338744389 | 0.205334895869447 - 1-occ = -0.181276200603885 | -0.565202338744388 | 0.205334895869447 - Roothaan mo_energy = -[-15.63547224 -0.94811867 0.15102453 0.68468647 0.68468647 - 1.34898338 2.47107514 2.47107514 0.68468647 2.47107514 - 0.68468647 2.47107514 0.68468647 2.47107514 -0.1812762 - 0.16673963 1.1074345 -0.1812762 0.16673963 1.1074345 - -0.1812762 0.16673963 1.1074345 ] - alpha mo_energy = -[-15.6762137 -1.15408665 0.13897354 0.65107601 0.65107601 - 1.2941651 2.38391709 2.38391709 0.65107601 2.38391709 - 0.65107601 2.38391709 0.65107601 2.38391709 -0.56520234 - 0.15656027 1.03247745 -0.56520234 0.15656027 1.03247745 - -0.56520234 0.15656027 1.03247745] - beta mo_energy = -[-15.59131361 -0.74456285 0.16219565 0.71778648 0.71778648 - 1.40162761 2.5584824 2.5584824 0.71778648 2.5584824 - 0.71778648 2.5584824 0.71778648 2.5584824 0.2053349 - 0.1759487 1.18273852 0.2053349 0.1759487 1.18273852 - 0.2053349 0.1759487 1.18273852] -E1 = -73.91806405734363 Ecoul = 19.528224217051708 -cycle= 4 E= -54.3898398402919 delta_E= -0.000178 |g|= 0.00425 |ddm|= 0.0452 - CPU time for cycle= 4 4.54 sec, wall time 0.79 sec -diis-norm(errvec)=0.00601426 -diis-c [-8.10704915e-06 -2.69345984e-02 -1.17183853e-01 4.41384806e-01 - 7.02733646e-01] -HOMO (B2u) = -0.181519723976825 LUMO (Ag) = 0.150985096696426 -double occ irrep_nelec = [2, 0, 0, 0, 0, 0, 0] -single occ irrep_nelec = [0, 0, 0, 0, 1, 1, 1] - Roothaan | alpha | beta - Highest 2-occ = -0.948347781939462 | -1.15252629024369 | -0.741608397463778 - Lowest 0-occ = 0.150985096696426 | 0.139736809314819 | 0.162589236752619 - 1-occ = -0.181519723976826 | -0.566457369544001 | 0.205572647667197 - 1-occ = -0.181519723976825 | -0.566457369544 | 0.205572647667197 - 1-occ = -0.181519723976826 | -0.566457369544 | 0.205572647667197 - Roothaan mo_energy = -[-15.63681765 -0.94834778 0.1509851 0.68460203 0.68460203 - 1.3486092 2.4706336 2.4706336 0.68460203 2.4706336 - 0.68460203 2.4706336 0.68460203 2.4706336 -0.18151972 - 0.16652903 1.10700898 -0.18151972 0.16652903 1.10700898 - -0.18151972 0.16652903 1.10700898] - alpha mo_energy = -[-15.67687112 -1.15252629 0.13973681 0.65190854 0.65190854 - 1.2955223 2.38394834 2.38394834 0.65190854 2.38394834 - 0.65190854 2.38394834 0.65190854 2.38394834 -0.56645737 - 0.15659558 1.03213529 -0.56645737 0.15659558 1.03213529 - -0.56645737 0.15659558 1.03213529] - beta mo_energy = -[-15.5912593 -0.7416084 0.16258924 0.71803659 0.71803659 - 1.40336883 2.55937783 2.55937783 0.71803659 2.55937783 - 0.71803659 2.55937783 0.71803659 2.55937783 0.20557265 - 0.17685446 1.18324136 0.20557265 0.17685446 1.18324136 - 0.20557265 0.17685446 1.18324136] -E1 = -73.90585105100669 Ecoul = 19.515980449682903 -cycle= 5 E= -54.3898706013238 delta_E= -3.08e-05 |g|= 0.000327 |ddm|= 0.00481 - CPU time for cycle= 5 4.59 sec, wall time 0.80 sec -diis-norm(errvec)=0.000462906 -diis-c [-6.73023303e-08 2.95172700e-03 1.11784343e-02 -3.96515582e-02 - -9.84875334e-02 1.12400893e+00] -HOMO (B1u) = -0.181948704113406 LUMO (Ag) = 0.150841400304141 -double occ irrep_nelec = [2, 0, 0, 0, 0, 0, 0] -single occ irrep_nelec = [0, 0, 0, 0, 1, 1, 1] - Roothaan | alpha | beta - Highest 2-occ = -0.948704513681437 | -1.15379218463506 | -0.743399988564038 - Lowest 0-occ = 0.150841400304141 | 0.139329702148398 | 0.162406084156414 - 1-occ = -0.181948704113406 | -0.567488086829201 | 0.203769902912329 - 1-occ = -0.181948704113406 | -0.567488086829201 | 0.203769902912329 - 1-occ = -0.181948704113408 | -0.567488086829202 | 0.203769902912329 - Roothaan mo_energy = -[-15.63730964 -0.94870451 0.1508414 0.68434407 0.68434407 - 1.34822375 2.47014865 2.47014865 0.68434407 2.47014865 - 0.68434407 2.47014865 0.68434407 2.47014865 -0.1819487 - 0.16662637 1.10647637 -0.1819487 0.16662637 1.10647637 - -0.1819487 0.16662637 1.10647637] - alpha mo_energy = -[-15.67986068 -1.15379218 0.1393297 0.65124973 0.65124973 - 1.29447456 2.38270848 2.38270848 0.65124973 2.38270848 - 0.65124973 2.38270848 0.65124973 2.38270848 -0.56748809 - 0.15646994 1.03112428 -0.56748809 0.15646994 1.03112428 - -0.56748809 0.15646994 1.03112428] - beta mo_energy = -[-15.59437308 -0.74339999 0.16240608 0.71753487 0.71753487 - 1.40215329 2.55780234 2.55780234 0.71753487 2.55780234 - 0.71753487 2.55780234 0.71753487 2.55780234 0.2037699 - 0.17680737 1.18201218 0.2037699 0.17680737 1.18201218 - 0.2037699 0.17680737 1.18201218] -E1 = -73.90487115678995 Ecoul = 19.515000439383016 -cycle= 6 E= -54.3898707174069 delta_E= -1.16e-07 |g|= 8.53e-05 |ddm|= 0.000392 - CPU time for cycle= 6 4.54 sec, wall time 0.71 sec -diis-norm(errvec)=0.000120584 -diis-c [-6.33210214e-12 1.09776845e-04 5.79039983e-04 -3.35845961e-03 - 2.75577718e-02 -1.66858051e-01 1.14196992e+00] -HOMO (B3u) = -0.181940032387873 LUMO (Ag) = 0.150848486225087 -double occ irrep_nelec = [2, 0, 0, 0, 0, 0, 0] -single occ irrep_nelec = [0, 0, 0, 0, 1, 1, 1] - Roothaan | alpha | beta - Highest 2-occ = -0.948690418746621 | -1.15389545763702 | -0.743548081411732 - Lowest 0-occ = 0.150848486225087 | 0.139295252776092 | 0.162390360485588 - 1-occ = -0.181940032387874 | -0.567573224250317 | 0.203642526016269 - 1-occ = -0.181940032387874 | -0.567573224250317 | 0.203642526016268 - 1-occ = -0.181940032387873 | -0.567573224250317 | 0.203642526016269 - Roothaan mo_energy = -[-15.63729321 -0.94869042 0.15084849 0.6843512 0.6843512 - 1.34823836 2.47016333 2.47016333 0.6843512 2.47016333 - 0.6843512 2.47016333 0.6843512 2.47016333 -0.18194003 - 0.16662283 1.10649495 -0.18194003 0.16662283 1.10649495 - -0.18194003 0.16662283 1.10649495] - alpha mo_energy = -[-15.68009241 -1.15389546 0.13929525 0.65119246 0.65119246 - 1.29438328 2.38260403 2.38260403 0.65119246 2.38260403 - 0.65119246 2.38260403 0.65119246 2.38260403 -0.56757322 - 0.15645975 1.03103915 -0.56757322 0.15645975 1.03103915 - -0.56757322 0.15645975 1.03103915] - beta mo_energy = -[-15.59461466 -0.74354808 0.16239036 0.71748945 0.71748945 - 1.40204972 2.55767118 2.55767118 0.71748945 2.55767118 - 0.71748945 2.55767118 0.71748945 2.55767118 0.20364253 - 0.17678152 1.18191089 0.20364253 0.17678152 1.18191089 - 0.20364253 0.17678152 1.18191089] -E1 = -73.9051037477301 Ecoul = 19.515233018666084 -cycle= 7 E= -54.389870729064 delta_E= -1.17e-08 |g|= 3.49e-06 |ddm|= 8.97e-05 - CPU time for cycle= 7 4.51 sec, wall time 0.80 sec -diis-norm(errvec)=4.93436e-06 -diis-c [-1.60560273e-15 2.11317611e-06 -3.52786131e-06 4.83318037e-05 - -1.02693595e-03 1.00158354e-02 -7.74910345e-02 1.06845522e+00] -HOMO (B1u) = -0.181938717703113 LUMO (Ag) = 0.150848955321748 -double occ irrep_nelec = [2, 0, 0, 0, 0, 0, 0] -single occ irrep_nelec = [0, 0, 0, 0, 1, 1, 1] - Roothaan | alpha | beta - Highest 2-occ = -0.948689172142063 | -1.15386989098611 | -0.743511223915687 - Lowest 0-occ = 0.150848955321748 | 0.139303166516515 | 0.162394199458776 - 1-occ = -0.181938717703113 | -0.567556206843765 | 0.203676459852338 - 1-occ = -0.181938717703113 | -0.567556206843765 | 0.203676459852338 - 1-occ = -0.181938717703113 | -0.567556206843764 | 0.203676459852337 - Roothaan mo_energy = -[-15.63729143 -0.94868917 0.15084896 0.68435191 0.68435191 - 1.3482396 2.47016471 2.47016471 0.68435191 2.47016471 - 0.68435191 2.47016471 0.68435191 2.47016471 -0.18193872 - 0.16662252 1.10649636 -0.18193872 0.16662252 1.10649636 - -0.18193872 0.16662252 1.10649636] - alpha mo_energy = -[-15.68003467 -1.15386989 0.13930317 0.65120475 0.65120475 - 1.2944037 2.3826264 2.3826264 0.65120475 2.3826264 - 0.65120475 2.3826264 0.65120475 2.3826264 -0.56755621 - 0.15646191 1.03105684 -0.56755621 0.15646191 1.03105684 - -0.56755621 0.15646191 1.03105684] - beta mo_energy = -[-15.59455331 -0.74351122 0.1623942 0.71749806 0.71749806 - 1.40207347 2.55770064 2.55770064 0.71749806 2.55770064 - 0.71749806 2.55770064 0.71749806 2.55770064 0.20367646 - 0.17678294 1.18193403 0.20367646 0.17678294 1.18193403 - 0.20367646 0.17678294 1.18193403] -E1 = -73.90511389938428 Ecoul = 19.515243170298014 -cycle= 8 E= -54.3898707290863 delta_E= -2.22e-11 |g|= 2.45e-08 |ddm|= 4.26e-06 - CPU time for cycle= 8 4.78 sec, wall time 0.80 sec -diis-norm(errvec)=3.46719e-08 -Linear dependence found in DIIS error vectors. -diis-c [-1.15470637e-15 9.84131691e-07 -1.48576210e-06 2.19706332e-05 - -4.74909230e-04 4.65396425e-03 -3.59851163e-02 4.97276455e-01 - 5.34508137e-01] -HOMO (B3u) = -0.181938723390786 LUMO (Ag) = 0.150848955231652 -double occ irrep_nelec = [2, 0, 0, 0, 0, 0, 0] -single occ irrep_nelec = [0, 0, 0, 0, 1, 1, 1] - Roothaan | alpha | beta - Highest 2-occ = -0.948689174137772 | -1.15386877068746 | -0.743509602931723 - Lowest 0-occ = 0.150848955231652 | 0.139303532138318 | 0.162394374782886 - 1-occ = -0.181938723390786 | -0.567555423809783 | 0.203677945088495 - 1-occ = -0.181938723390786 | -0.567555423809783 | 0.203677945088494 - 1-occ = -0.181938723390786 | -0.567555423809781 | 0.203677945088493 - Roothaan mo_energy = -[-15.63729143 -0.94868917 0.15084896 0.68435191 0.68435191 - 1.34823959 2.47016471 2.47016471 0.68435191 2.47016471 - 0.68435191 2.47016471 0.68435191 2.47016471 -0.18193872 - 0.16662252 1.10649636 -0.18193872 0.16662252 1.10649636 - -0.18193872 0.16662252 1.10649636] - alpha mo_energy = -[-15.68003221 -1.15386877 0.13930353 0.65120532 0.65120532 - 1.29440463 2.38262742 2.38262742 0.65120532 2.38262742 - 0.65120532 2.38262742 0.65120532 2.38262742 -0.56755542 - 0.15646201 1.03105766 -0.56755542 0.15646201 1.03105766 - -0.56755542 0.15646201 1.03105766] - beta mo_energy = -[-15.59455071 -0.7435096 0.16239437 0.71749849 0.71749849 - 1.40207455 2.55770198 2.55770198 0.71749849 2.55770198 - 0.71749849 2.55770198 0.71749849 2.55770198 0.20367795 - 0.17678304 1.18193506 0.20367795 0.17678304 1.18193506 - 0.20367795 0.17678304 1.18193506] -E1 = -73.90511394918175 Ecoul = 19.515243220095478 -cycle= 9 E= -54.3898707290863 delta_E= -1.42e-14 |g|= 1.17e-08 |ddm|= 1.21e-08 - CPU time for cycle= 9 4.61 sec, wall time 0.70 sec -diis-norm(errvec)=1.65044e-08 -Linear dependence found in DIIS error vectors. -diis-c [-3.72119958e-16 3.51917183e-01 -4.06057816e-06 3.15642908e-05 - -4.36766105e-04 3.79376095e-03 -2.87247276e-02 3.21477533e-01 - 3.51945512e-01] -HOMO (B1u) = -0.181938717722063 LUMO (Ag) = 0.150848957800896 -double occ irrep_nelec = [2, 0, 0, 0, 0, 0, 0] -single occ irrep_nelec = [0, 0, 0, 0, 1, 1, 1] - Roothaan | alpha | beta - Highest 2-occ = -0.948689167650748 | -1.15386876558735 | -0.743509596380573 - Lowest 0-occ = 0.150848957800896 | 0.139303533328167 | 0.162394375453706 - 1-occ = -0.181938717722063 | -0.567555419833467 | 0.20367795647791 - 1-occ = -0.181938717722063 | -0.567555419833467 | 0.203677956477909 - 1-occ = -0.181938717722063 | -0.567555419833467 | 0.203677956477908 - Roothaan mo_energy = -[-15.63729142 -0.94868917 0.15084896 0.68435191 0.68435191 - 1.3482396 2.47016472 2.47016472 0.68435191 2.47016472 - 0.68435191 2.47016472 0.68435191 2.47016472 -0.18193872 - 0.16662252 1.10649637 -0.18193872 0.16662252 1.10649637 - -0.18193872 0.16662252 1.10649637] - alpha mo_energy = -[-15.68003219 -1.15386877 0.13930353 0.65120532 0.65120532 - 1.29440463 2.38262742 2.38262742 0.65120532 2.38262742 - 0.65120532 2.38262742 0.65120532 2.38262742 -0.56755542 - 0.15646201 1.03105766 -0.56755542 0.15646201 1.03105766 - -0.56755542 0.15646201 1.03105766] - beta mo_energy = -[-15.59455069 -0.7435096 0.16239438 0.71749849 0.71749849 - 1.40207455 2.55770198 2.55770198 0.71749849 2.55770198 - 0.71749849 2.55770198 0.71749849 2.55770198 0.20367796 - 0.17678304 1.18193506 0.20367796 0.17678304 1.18193506 - 0.20367796 0.17678304 1.18193506] -E1 = -73.90511402188156 Ecoul = 19.515243292795287 -cycle= 10 E= -54.3898707290863 delta_E= 7.11e-15 |g|= 1.34e-08 |ddm|= 2.78e-08 - CPU time for cycle= 10 4.58 sec, wall time 0.80 sec -diis-norm(errvec)=1.89701e-08 -Linear dependence found in DIIS error vectors. -diis-c [-4.67990619e-17 3.27801147e-01 3.28387059e-01 7.32444358e-07 - -1.44933533e-05 1.41654986e-04 -1.03851236e-03 1.36400777e-02 - 3.31082334e-01] -HOMO (B1u) = -0.181938727829613 LUMO (Ag) = 0.150848955297108 -double occ irrep_nelec = [2, 0, 0, 0, 0, 0, 0] -single occ irrep_nelec = [0, 0, 0, 0, 1, 1, 1] - Roothaan | alpha | beta - Highest 2-occ = -0.948689175496477 | -1.15386875792505 | -0.743509584970124 - Lowest 0-occ = 0.150848955297108 | 0.139303535828197 | 0.16239437658532 - 1-occ = -0.181938727829613 | -0.567555414173852 | 0.203677964594235 - 1-occ = -0.181938727829613 | -0.567555414173852 | 0.203677964594236 - 1-occ = -0.181938727829614 | -0.567555414173852 | 0.203677964594234 - Roothaan mo_energy = -[-15.63729143 -0.94868918 0.15084896 0.68435191 0.68435191 - 1.34823959 2.47016471 2.47016471 0.68435191 2.47016471 - 0.68435191 2.47016471 0.68435191 2.47016471 -0.18193873 - 0.16662253 1.10649636 -0.18193873 0.16662253 1.10649636 - -0.18193873 0.16662253 1.10649636] - alpha mo_energy = -[-15.68003218 -1.15386876 0.13930354 0.65120533 0.65120533 - 1.29440464 2.38262743 2.38262743 0.65120533 2.38262743 - 0.65120533 2.38262743 0.65120533 2.38262743 -0.56755541 - 0.15646201 1.03105767 -0.56755541 0.15646201 1.03105767 - -0.56755541 0.15646201 1.03105767] - beta mo_energy = -[-15.59455067 -0.74350958 0.16239438 0.71749849 0.71749849 - 1.40207456 2.55770199 2.55770199 0.71749849 2.55770199 - 0.71749849 2.55770199 0.71749849 2.55770199 0.20367796 - 0.17678304 1.18193507 0.20367796 0.17678304 1.18193507 - 0.20367796 0.17678304 1.18193507] -E1 = -73.9051139944612 Ecoul = 19.515243265374906 -cycle= 11 E= -54.3898707290863 delta_E= -2.84e-14 |g|= 2.14e-10 |ddm|= 1.63e-08 - CPU time for cycle= 11 4.37 sec, wall time 0.70 sec -diis-norm(errvec)=3.03089e-10 -Linear dependence found in DIIS error vectors. -diis-c [-2.95794536e-17 2.46853641e-01 2.47144695e-01 2.44360345e-01 - 1.59802825e-06 3.63382623e-05 -4.05837903e-04 1.21242092e-02 - 2.49885012e-01] -HOMO (B2u) = -0.181938728707192 LUMO (Ag) = 0.150848955214536 -double occ irrep_nelec = [2, 0, 0, 0, 0, 0, 0] -single occ irrep_nelec = [0, 0, 0, 0, 1, 1, 1] - Roothaan | alpha | beta - Highest 2-occ = -0.948689176263472 | -1.15386876126766 | -0.743509589997824 - Lowest 0-occ = 0.150848955214536 | 0.139303534529919 | 0.162394375992379 - 1-occ = -0.181938728707192 | -0.567555416225399 | 0.203677960230663 - 1-occ = -0.181938728707192 | -0.567555416225399 | 0.203677960230663 - 1-occ = -0.181938728707193 | -0.567555416225399 | 0.203677960230662 - Roothaan mo_energy = -[-15.63729143 -0.94868918 0.15084896 0.68435191 0.68435191 - 1.34823959 2.47016471 2.47016471 0.68435191 2.47016471 - 0.68435191 2.47016471 0.68435191 2.47016471 -0.18193873 - 0.16662253 1.10649636 -0.18193873 0.16662253 1.10649636 - -0.18193873 0.16662253 1.10649636] - alpha mo_energy = -[-15.68003218 -1.15386876 0.13930353 0.65120532 0.65120532 - 1.29440463 2.38262743 2.38262743 0.65120532 2.38262743 - 0.65120532 2.38262743 0.65120532 2.38262743 -0.56755542 - 0.15646201 1.03105766 -0.56755542 0.15646201 1.03105766 - -0.56755542 0.15646201 1.03105766] - beta mo_energy = -[-15.59455068 -0.74350959 0.16239438 0.71749849 0.71749849 - 1.40207455 2.55770199 2.55770199 0.71749849 2.55770199 - 0.71749849 2.55770199 0.71749849 2.55770199 0.20367796 - 0.17678304 1.18193507 0.20367796 0.17678304 1.18193507 - 0.20367796 0.17678304 1.18193507] -E1 = -73.90511399541998 Ecoul = 19.51524326633371 -cycle= 12 E= -54.3898707290863 delta_E= 2.84e-14 |g|= 6.01e-10 |ddm|= 9e-10 - CPU time for cycle= 12 4.49 sec, wall time 0.80 sec -diis-norm(errvec)=8.50529e-10 -Linear dependence found in DIIS error vectors. -diis-c [-7.98748434e-16 1.98084979e-01 1.98236888e-01 1.95902794e-01 - 1.95594602e-01 4.37775352e-05 -4.44404564e-04 1.18560054e-02 - 2.00725358e-01] -HOMO (B2u) = -0.181938728392592 LUMO (Ag) = 0.150848955245955 -double occ irrep_nelec = [2, 0, 0, 0, 0, 0, 0] -single occ irrep_nelec = [0, 0, 0, 0, 1, 1, 1] - Roothaan | alpha | beta - Highest 2-occ = -0.948689175920565 | -1.15386876120176 | -0.74350958997414 - Lowest 0-occ = 0.150848955245955 | 0.139303534507624 | 0.162394375991161 - 1-occ = -0.181938728392592 | -0.567555416142114 | 0.203677960317974 - 1-occ = -0.181938728392592 | -0.567555416142112 | 0.203677960317974 - 1-occ = -0.181938728392593 | -0.567555416142112 | 0.203677960317974 - Roothaan mo_energy = -[-15.63729143 -0.94868918 0.15084896 0.68435191 0.68435191 - 1.34823959 2.47016471 2.47016471 0.68435191 2.47016471 - 0.68435191 2.47016471 0.68435191 2.47016471 -0.18193873 - 0.16662253 1.10649636 -0.18193873 0.16662253 1.10649636 - -0.18193873 0.16662253 1.10649636] - alpha mo_energy = -[-15.68003218 -1.15386876 0.13930353 0.65120532 0.65120532 - 1.29440463 2.38262743 2.38262743 0.65120532 2.38262743 - 0.65120532 2.38262743 0.65120532 2.38262743 -0.56755542 - 0.15646201 1.03105766 -0.56755542 0.15646201 1.03105766 - -0.56755542 0.15646201 1.03105766] - beta mo_energy = -[-15.59455068 -0.74350959 0.16239438 0.71749849 0.71749849 - 1.40207455 2.55770199 2.55770199 0.71749849 2.55770199 - 0.71749849 2.55770199 0.71749849 2.55770199 0.20367796 - 0.17678304 1.18193507 0.20367796 0.17678304 1.18193507 - 0.20367796 0.17678304 1.18193507] -E1 = -73.9051139947756 Ecoul = 19.515243265689314 -cycle= 13 E= -54.3898707290863 delta_E= -2.13e-14 |g|= 2.73e-10 |ddm|= 8.51e-10 - CPU time for cycle= 13 4.69 sec, wall time 0.79 sec -diis-norm(errvec)=3.85967e-10 -Linear dependence found in DIIS error vectors. -diis-c [-1.18194921e-16 1.66454150e-01 1.67555727e-01 1.66888115e-01 - 1.66844132e-01 1.66859215e-01 -1.13645573e-05 -5.90084206e-04 - 1.66000110e-01] -HOMO (B2u) = -0.181938729088013 LUMO (Ag) = 0.15084895520284 -double occ irrep_nelec = [2, 0, 0, 0, 0, 0, 0] -single occ irrep_nelec = [0, 0, 0, 0, 1, 1, 1] - Roothaan | alpha | beta - Highest 2-occ = -0.948689176481531 | -1.15386876123589 | -0.743509589996305 - Lowest 0-occ = 0.15084895520284 | 0.139303534504679 | 0.162394375998563 - 1-occ = -0.181938729088013 | -0.567555416213962 | 0.203677960336977 - 1-occ = -0.181938729088013 | -0.56755541621396 | 0.203677960336978 - 1-occ = -0.181938729088013 | -0.567555416213961 | 0.203677960336977 - Roothaan mo_energy = -[-15.63729143 -0.94868918 0.15084896 0.68435191 0.68435191 - 1.34823959 2.47016471 2.47016471 0.68435191 2.47016471 - 0.68435191 2.47016471 0.68435191 2.47016471 -0.18193873 - 0.16662253 1.10649636 -0.18193873 0.16662253 1.10649636 - -0.18193873 0.16662253 1.10649636] - alpha mo_energy = -[-15.68003218 -1.15386876 0.13930353 0.65120532 0.65120532 - 1.29440463 2.38262743 2.38262743 0.65120532 2.38262743 - 0.65120532 2.38262743 0.65120532 2.38262743 -0.56755542 - 0.15646201 1.03105766 -0.56755542 0.15646201 1.03105766 - -0.56755542 0.15646201 1.03105766] - beta mo_energy = -[-15.59455068 -0.74350959 0.16239438 0.71749849 0.71749849 - 1.40207455 2.55770199 2.55770199 0.71749849 2.55770199 - 0.71749849 2.55770199 0.71749849 2.55770199 0.20367796 - 0.17678304 1.18193507 0.20367796 0.17678304 1.18193507 - 0.20367796 0.17678304 1.18193507] -E1 = -73.90511399657382 Ecoul = 19.515243267487545 -cycle= 14 E= -54.3898707290863 delta_E= 2.13e-14 |g|= 8.34e-10 |ddm|= 4.83e-10 - CPU time for cycle= 14 5.22 sec, wall time 0.92 sec -diis-norm(errvec)=1.17976e-09 -Linear dependence found in DIIS error vectors. -diis-c [ 2.41887225e-16 1.42647759e-01 1.43593113e-01 1.43072925e-01 - 1.43064613e-01 1.43065161e-01 1.43075138e-01 -7.15973210e-04 - 1.42197264e-01] -HOMO (B2u) = -0.181938728921861 LUMO (Ag) = 0.150848955210166 -double occ irrep_nelec = [2, 0, 0, 0, 0, 0, 0] -single occ irrep_nelec = [0, 0, 0, 0, 1, 1, 1] - Roothaan | alpha | beta - Highest 2-occ = -0.948689176357134 | -1.15386876107325 | -0.743509589784464 - Lowest 0-occ = 0.150848955210166 | 0.139303534531592 | 0.16239437601175 - 1-occ = -0.181938728921861 | -0.56755541608139 | 0.203677960531749 - 1-occ = -0.181938728921861 | -0.567555416081389 | 0.203677960531749 - 1-occ = -0.181938728921861 | -0.567555416081389 | 0.203677960531749 - Roothaan mo_energy = -[-15.63729143 -0.94868918 0.15084896 0.68435191 0.68435191 - 1.34823959 2.47016471 2.47016471 0.68435191 2.47016471 - 0.68435191 2.47016471 0.68435191 2.47016471 -0.18193873 - 0.16662253 1.10649636 -0.18193873 0.16662253 1.10649636 - -0.18193873 0.16662253 1.10649636] - alpha mo_energy = -[-15.68003218 -1.15386876 0.13930353 0.65120532 0.65120532 - 1.29440464 2.38262743 2.38262743 0.65120532 2.38262743 - 0.65120532 2.38262743 0.65120532 2.38262743 -0.56755542 - 0.15646201 1.03105766 -0.56755542 0.15646201 1.03105766 - -0.56755542 0.15646201 1.03105766] - beta mo_energy = -[-15.59455068 -0.74350959 0.16239438 0.71749849 0.71749849 - 1.40207455 2.55770199 2.55770199 0.71749849 2.55770199 - 0.71749849 2.55770199 0.71749849 2.55770199 0.20367796 - 0.17678304 1.18193507 0.20367796 0.17678304 1.18193507 - 0.20367796 0.17678304 1.18193507] -E1 = -73.90511399621145 Ecoul = 19.51524326712514 -cycle= 15 E= -54.3898707290863 delta_E= -4.26e-14 |g|= 6.95e-10 |ddm|= 1.25e-10 - CPU time for cycle= 15 4.78 sec, wall time 0.78 sec -diis-norm(errvec)=9.83114e-10 -Linear dependence found in DIIS error vectors. -diis-c [-3.91945375e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01] -HOMO (B2u) = -0.181938729730623 LUMO (Ag) = 0.150848955045024 -double occ irrep_nelec = [2, 0, 0, 0, 0, 0, 0] -single occ irrep_nelec = [0, 0, 0, 0, 1, 1, 1] - Roothaan | alpha | beta - Highest 2-occ = -0.94868917712189 | -1.15386876112493 | -0.743509589811743 - Lowest 0-occ = 0.150848955045024 | 0.139303534527887 | 0.162394376008228 - 1-occ = -0.181938729730623 | -0.56755541610461 | 0.203677960726697 - 1-occ = -0.181938729730623 | -0.567555416104609 | 0.203677960726697 - 1-occ = -0.181938729730623 | -0.567555416104609 | 0.203677960726697 - Roothaan mo_energy = -[-15.63729144 -0.94868918 0.15084896 0.68435191 0.68435191 - 1.34823959 2.47016471 2.47016471 0.68435191 2.47016471 - 0.68435191 2.47016471 0.68435191 2.47016471 -0.18193873 - 0.16662253 1.10649636 -0.18193873 0.16662253 1.10649636 - -0.18193873 0.16662253 1.10649636] - alpha mo_energy = -[-15.68003218 -1.15386876 0.13930353 0.65120532 0.65120532 - 1.29440464 2.38262743 2.38262743 0.65120532 2.38262743 - 0.65120532 2.38262743 0.65120532 2.38262743 -0.56755542 - 0.15646201 1.03105766 -0.56755542 0.15646201 1.03105766 - -0.56755542 0.15646201 1.03105766] - beta mo_energy = -[-15.59455068 -0.74350959 0.16239438 0.71749849 0.71749849 - 1.40207455 2.55770199 2.55770199 0.71749849 2.55770199 - 0.71749849 2.55770199 0.71749849 2.55770199 0.20367796 - 0.17678304 1.18193507 0.20367796 0.17678304 1.18193507 - 0.20367796 0.17678304 1.18193507] -E1 = -73.9051140012913 Ecoul = 19.51524327220499 -cycle= 16 E= -54.3898707290863 delta_E= 7.11e-15 |g|= 2.08e-09 |ddm|= 1.44e-09 - CPU time for cycle= 16 4.79 sec, wall time 0.80 sec -diis-norm(errvec)=2.93567e-09 -Linear dependence found in DIIS error vectors. -diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01] -HOMO (B2u) = -0.18193872803606 LUMO (Ag) = 0.15084895528298 -double occ irrep_nelec = [2, 0, 0, 0, 0, 0, 0] -single occ irrep_nelec = [0, 0, 0, 0, 1, 1, 1] - Roothaan | alpha | beta - Highest 2-occ = -0.948689175633639 | -1.15386876062206 | -0.743509589185089 - Lowest 0-occ = 0.15084895528298 | 0.139303534660766 | 0.162394376067743 - 1-occ = -0.18193872803606 | -0.567555415663375 | 0.203677961027139 - 1-occ = -0.18193872803606 | -0.567555415663375 | 0.203677961027138 - 1-occ = -0.181938728036061 | -0.567555415663374 | 0.203677961027139 - Roothaan mo_energy = -[-15.63729143 -0.94868918 0.15084896 0.68435191 0.68435191 - 1.34823959 2.47016471 2.47016471 0.68435191 2.47016471 - 0.68435191 2.47016471 0.68435191 2.47016471 -0.18193873 - 0.16662253 1.10649636 -0.18193873 0.16662253 1.10649636 - -0.18193873 0.16662253 1.10649636] - alpha mo_energy = -[-15.68003218 -1.15386876 0.13930353 0.65120532 0.65120532 - 1.29440464 2.38262743 2.38262743 0.65120532 2.38262743 - 0.65120532 2.38262743 0.65120532 2.38262743 -0.56755542 - 0.15646201 1.03105766 -0.56755542 0.15646201 1.03105766 - -0.56755542 0.15646201 1.03105766] - beta mo_energy = -[-15.59455068 -0.74350959 0.16239438 0.71749849 0.71749849 - 1.40207456 2.55770199 2.55770199 0.71749849 2.55770199 - 0.71749849 2.55770199 0.71749849 2.55770199 0.20367796 - 0.17678304 1.18193507 0.20367796 0.17678304 1.18193507 - 0.20367796 0.17678304 1.18193507] -E1 = -73.90511399318342 Ecoul = 19.515243264097137 -cycle= 17 E= -54.3898707290863 delta_E= 2.13e-14 |g|= 3.83e-10 |ddm|= 1.86e-09 - CPU time for cycle= 17 4.77 sec, wall time 0.80 sec -diis-norm(errvec)=5.41525e-10 -Linear dependence found in DIIS error vectors. -diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01] -HOMO (B2u) = -0.181938727301755 LUMO (Ag) = 0.150848955387308 -double occ irrep_nelec = [2, 0, 0, 0, 0, 0, 0] -single occ irrep_nelec = [0, 0, 0, 0, 1, 1, 1] - Roothaan | alpha | beta - Highest 2-occ = -0.948689174985007 | -1.15386876137403 | -0.743509590215792 - Lowest 0-occ = 0.150848955387308 | 0.139303534480376 | 0.162394375970742 - 1-occ = -0.181938727301755 | -0.56755541634117 | 0.203677959808207 - 1-occ = -0.181938727301755 | -0.56755541634117 | 0.203677959808207 - 1-occ = -0.181938727301755 | -0.56755541634117 | 0.203677959808207 - Roothaan mo_energy = -[-15.63729143 -0.94868917 0.15084896 0.68435191 0.68435191 - 1.3482396 2.47016471 2.47016471 0.68435191 2.47016471 - 0.68435191 2.47016471 0.68435191 2.47016471 -0.18193873 - 0.16662253 1.10649636 -0.18193873 0.16662253 1.10649636 - -0.18193873 0.16662253 1.10649636] - alpha mo_energy = -[-15.68003218 -1.15386876 0.13930353 0.65120532 0.65120532 - 1.29440463 2.38262743 2.38262743 0.65120532 2.38262743 - 0.65120532 2.38262743 0.65120532 2.38262743 -0.56755542 - 0.15646201 1.03105766 -0.56755542 0.15646201 1.03105766 - -0.56755542 0.15646201 1.03105766] - beta mo_energy = -[-15.59455068 -0.74350959 0.16239438 0.71749849 0.71749849 - 1.40207455 2.55770199 2.55770199 0.71749849 2.55770199 - 0.71749849 2.55770199 0.71749849 2.55770199 0.20367796 - 0.17678304 1.18193507 0.20367796 0.17678304 1.18193507 - 0.20367796 0.17678304 1.18193507] -E1 = -73.90511398965484 Ecoul = 19.51524326056854 -cycle= 18 E= -54.3898707290863 delta_E= -1.42e-14 |g|= 1.39e-09 |ddm|= 8.11e-10 - CPU time for cycle= 18 4.82 sec, wall time 0.80 sec -diis-norm(errvec)=1.96071e-09 -Linear dependence found in DIIS error vectors. -diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01] -HOMO (B2u) = -0.181938727927684 LUMO (Ag) = 0.15084895525712 -double occ irrep_nelec = [2, 0, 0, 0, 0, 0, 0] -single occ irrep_nelec = [0, 0, 0, 0, 1, 1, 1] - Roothaan | alpha | beta - Highest 2-occ = -0.948689175576792 | -1.15386876171852 | -0.743509590645212 - Lowest 0-occ = 0.15084895525712 | 0.139303534401528 | 0.162394375928979 - 1-occ = -0.181938727927685 | -0.567555416637146 | 0.203677959536699 - 1-occ = -0.181938727927684 | -0.567555416637145 | 0.2036779595367 - 1-occ = -0.181938727927685 | -0.567555416637144 | 0.2036779595367 - Roothaan mo_energy = -[-15.63729143 -0.94868918 0.15084896 0.68435191 0.68435191 - 1.34823959 2.47016471 2.47016471 0.68435191 2.47016471 - 0.68435191 2.47016471 0.68435191 2.47016471 -0.18193873 - 0.16662253 1.10649636 -0.18193873 0.16662253 1.10649636 - -0.18193873 0.16662253 1.10649636] - alpha mo_energy = -[-15.68003218 -1.15386876 0.13930353 0.65120532 0.65120532 - 1.29440463 2.38262743 2.38262743 0.65120532 2.38262743 - 0.65120532 2.38262743 0.65120532 2.38262743 -0.56755542 - 0.15646201 1.03105766 -0.56755542 0.15646201 1.03105766 - -0.56755542 0.15646201 1.03105766] - beta mo_energy = -[-15.59455068 -0.74350959 0.16239438 0.71749849 0.71749849 - 1.40207455 2.55770199 2.55770199 0.71749849 2.55770199 - 0.71749849 2.55770199 0.71749849 2.55770199 0.20367796 - 0.17678304 1.18193507 0.20367796 0.17678304 1.18193507 - 0.20367796 0.17678304 1.18193507] -E1 = -73.90511399365607 Ecoul = 19.515243264569786 -cycle= 19 E= -54.3898707290863 delta_E= 1.42e-14 |g|= 1.43e-10 |ddm|= 1.15e-09 - CPU time for cycle= 19 4.95 sec, wall time 0.81 sec -diis-norm(errvec)=2.02467e-10 -Linear dependence found in DIIS error vectors. -diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01] -HOMO (B2u) = -0.181938727941985 LUMO (Ag) = 0.150848955254679 -double occ irrep_nelec = [2, 0, 0, 0, 0, 0, 0] -single occ irrep_nelec = [0, 0, 0, 0, 1, 1, 1] - Roothaan | alpha | beta - Highest 2-occ = -0.948689175589653 | -1.15386876133973 | -0.743509590131518 - Lowest 0-occ = 0.150848955254679 | 0.139303534503442 | 0.162394375979806 - 1-occ = -0.181938727941986 | -0.567555416289707 | 0.203677960075724 - 1-occ = -0.181938727941985 | -0.567555416289707 | 0.203677960075723 - 1-occ = -0.181938727941986 | -0.567555416289707 | 0.203677960075723 - Roothaan mo_energy = -[-15.63729143 -0.94868918 0.15084896 0.68435191 0.68435191 - 1.34823959 2.47016471 2.47016471 0.68435191 2.47016471 - 0.68435191 2.47016471 0.68435191 2.47016471 -0.18193873 - 0.16662253 1.10649636 -0.18193873 0.16662253 1.10649636 - -0.18193873 0.16662253 1.10649636] - alpha mo_energy = -[-15.68003218 -1.15386876 0.13930353 0.65120532 0.65120532 - 1.29440463 2.38262743 2.38262743 0.65120532 2.38262743 - 0.65120532 2.38262743 0.65120532 2.38262743 -0.56755542 - 0.15646201 1.03105766 -0.56755542 0.15646201 1.03105766 - -0.56755542 0.15646201 1.03105766] - beta mo_energy = -[-15.59455068 -0.74350959 0.16239438 0.71749849 0.71749849 - 1.40207455 2.55770199 2.55770199 0.71749849 2.55770199 - 0.71749849 2.55770199 0.71749849 2.55770199 0.20367796 - 0.17678304 1.18193507 0.20367796 0.17678304 1.18193507 - 0.20367796 0.17678304 1.18193507] -E1 = -73.90511399373543 Ecoul = 19.51524326464909 -cycle= 20 E= -54.3898707290863 delta_E= -5.68e-14 |g|= 1.23e-10 |ddm|= 2.07e-11 - CPU time for cycle= 20 5.00 sec, wall time 0.80 sec -diis-norm(errvec)=1.74333e-10 -Linear dependence found in DIIS error vectors. -diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01] -HOMO (B2u) = -0.18193872796466 LUMO (Ag) = 0.150848955253889 -double occ irrep_nelec = [2, 0, 0, 0, 0, 0, 0] -single occ irrep_nelec = [0, 0, 0, 0, 1, 1, 1] - Roothaan | alpha | beta - Highest 2-occ = -0.948689175607007 | -1.15386876133225 | -0.743509590121326 - Lowest 0-occ = 0.150848955253889 | 0.139303534505262 | 0.16239437598089 - 1-occ = -0.18193872796466 | -0.567555416282978 | 0.203677960088965 - 1-occ = -0.18193872796466 | -0.567555416282977 | 0.203677960088966 - 1-occ = -0.18193872796466 | -0.567555416282977 | 0.203677960088965 - Roothaan mo_energy = -[-15.63729143 -0.94868918 0.15084896 0.68435191 0.68435191 - 1.34823959 2.47016471 2.47016471 0.68435191 2.47016471 - 0.68435191 2.47016471 0.68435191 2.47016471 -0.18193873 - 0.16662253 1.10649636 -0.18193873 0.16662253 1.10649636 - -0.18193873 0.16662253 1.10649636] - alpha mo_energy = -[-15.68003218 -1.15386876 0.13930353 0.65120532 0.65120532 - 1.29440463 2.38262743 2.38262743 0.65120532 2.38262743 - 0.65120532 2.38262743 0.65120532 2.38262743 -0.56755542 - 0.15646201 1.03105766 -0.56755542 0.15646201 1.03105766 - -0.56755542 0.15646201 1.03105766] - beta mo_energy = -[-15.59455068 -0.74350959 0.16239438 0.71749849 0.71749849 - 1.40207455 2.55770199 2.55770199 0.71749849 2.55770199 - 0.71749849 2.55770199 0.71749849 2.55770199 0.20367796 - 0.17678304 1.18193507 0.20367796 0.17678304 1.18193507 - 0.20367796 0.17678304 1.18193507] -E1 = -73.90511399379437 Ecoul = 19.515243264708104 -cycle= 21 E= -54.3898707290863 delta_E= 7.11e-14 |g|= 1.09e-10 |ddm|= 1.8e-11 - CPU time for cycle= 21 4.71 sec, wall time 0.80 sec -diis-norm(errvec)=1.54583e-10 -Linear dependence found in DIIS error vectors. -diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01] -HOMO (B2u) = -0.181938727978711 LUMO (Ag) = 0.150848955252896 -double occ irrep_nelec = [2, 0, 0, 0, 0, 0, 0] -single occ irrep_nelec = [0, 0, 0, 0, 1, 1, 1] - Roothaan | alpha | beta - Highest 2-occ = -0.948689175620062 | -1.15386876132708 | -0.743509590113997 - Lowest 0-occ = 0.150848955252896 | 0.139303534506001 | 0.162394375981348 - 1-occ = -0.181938727978711 | -0.567555416278758 | 0.203677960097074 - 1-occ = -0.181938727978711 | -0.567555416278757 | 0.203677960097074 - 1-occ = -0.181938727978711 | -0.567555416278757 | 0.203677960097074 - Roothaan mo_energy = -[-15.63729143 -0.94868918 0.15084896 0.68435191 0.68435191 - 1.34823959 2.47016471 2.47016471 0.68435191 2.47016471 - 0.68435191 2.47016471 0.68435191 2.47016471 -0.18193873 - 0.16662253 1.10649636 -0.18193873 0.16662253 1.10649636 - -0.18193873 0.16662253 1.10649636] - alpha mo_energy = -[-15.68003218 -1.15386876 0.13930353 0.65120532 0.65120532 - 1.29440463 2.38262743 2.38262743 0.65120532 2.38262743 - 0.65120532 2.38262743 0.65120532 2.38262743 -0.56755542 - 0.15646201 1.03105766 -0.56755542 0.15646201 1.03105766 - -0.56755542 0.15646201 1.03105766] - beta mo_energy = -[-15.59455068 -0.74350959 0.16239438 0.71749849 0.71749849 - 1.40207455 2.55770199 2.55770199 0.71749849 2.55770199 - 0.71749849 2.55770199 0.71749849 2.55770199 0.20367796 - 0.17678304 1.18193507 0.20367796 0.17678304 1.18193507 - 0.20367796 0.17678304 1.18193507] -E1 = -73.90511399383544 Ecoul = 19.51524326474916 -cycle= 22 E= -54.3898707290863 delta_E= -1.42e-14 |g|= 9.38e-11 |ddm|= 1.85e-11 - CPU time for cycle= 22 4.61 sec, wall time 0.80 sec -diis-norm(errvec)=1.32683e-10 -Linear dependence found in DIIS error vectors. -diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01] -HOMO (B2u) = -0.181938728018868 LUMO (Ag) = 0.15084895524944 -double occ irrep_nelec = [2, 0, 0, 0, 0, 0, 0] -single occ irrep_nelec = [0, 0, 0, 0, 1, 1, 1] - Roothaan | alpha | beta - Highest 2-occ = -0.948689175656068 | -1.15386876132454 | -0.743509590109267 - Lowest 0-occ = 0.15084895524944 | 0.139303534506539 | 0.162394375981495 - 1-occ = -0.181938728018868 | -0.567555416275148 | 0.20367796010722 - 1-occ = -0.181938728018868 | -0.567555416275148 | 0.203677960107219 - 1-occ = -0.181938728018868 | -0.567555416275148 | 0.203677960107219 - Roothaan mo_energy = -[-15.63729143 -0.94868918 0.15084896 0.68435191 0.68435191 - 1.34823959 2.47016471 2.47016471 0.68435191 2.47016471 - 0.68435191 2.47016471 0.68435191 2.47016471 -0.18193873 - 0.16662253 1.10649636 -0.18193873 0.16662253 1.10649636 - -0.18193873 0.16662253 1.10649636] - alpha mo_energy = -[-15.68003218 -1.15386876 0.13930353 0.65120532 0.65120532 - 1.29440463 2.38262743 2.38262743 0.65120532 2.38262743 - 0.65120532 2.38262743 0.65120532 2.38262743 -0.56755542 - 0.15646201 1.03105766 -0.56755542 0.15646201 1.03105766 - -0.56755542 0.15646201 1.03105766] - beta mo_energy = -[-15.59455068 -0.74350959 0.16239438 0.71749849 0.71749849 - 1.40207455 2.55770199 2.55770199 0.71749849 2.55770199 - 0.71749849 2.55770199 0.71749849 2.55770199 0.20367796 - 0.17678304 1.18193507 0.20367796 0.17678304 1.18193507 - 0.20367796 0.17678304 1.18193507] -E1 = -73.90511399398028 Ecoul = 19.51524326489396 -cycle= 23 E= -54.3898707290863 delta_E= -3.55e-14 |g|= 5.07e-11 |ddm|= 3.97e-11 - CPU time for cycle= 23 4.71 sec, wall time 0.79 sec -diis-norm(errvec)=7.16574e-11 -Linear dependence found in DIIS error vectors. -diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01] -HOMO (B2u) = -0.181938728051551 LUMO (Ag) = 0.150848955246658 -double occ irrep_nelec = [2, 0, 0, 0, 0, 0, 0] -single occ irrep_nelec = [0, 0, 0, 0, 1, 1, 1] - Roothaan | alpha | beta - Highest 2-occ = -0.948689175685341 | -1.15386876131248 | -0.743509590092562 - Lowest 0-occ = 0.150848955246658 | 0.139303534508883 | 0.162394375982729 - 1-occ = -0.181938728051551 | -0.567555416262797 | 0.203677960129278 - 1-occ = -0.181938728051551 | -0.567555416262797 | 0.203677960129277 - 1-occ = -0.181938728051551 | -0.567555416262798 | 0.203677960129277 - Roothaan mo_energy = -[-15.63729143 -0.94868918 0.15084896 0.68435191 0.68435191 - 1.34823959 2.47016471 2.47016471 0.68435191 2.47016471 - 0.68435191 2.47016471 0.68435191 2.47016471 -0.18193873 - 0.16662253 1.10649636 -0.18193873 0.16662253 1.10649636 - -0.18193873 0.16662253 1.10649636] - alpha mo_energy = -[-15.68003218 -1.15386876 0.13930353 0.65120532 0.65120532 - 1.29440463 2.38262743 2.38262743 0.65120532 2.38262743 - 0.65120532 2.38262743 0.65120532 2.38262743 -0.56755542 - 0.15646201 1.03105766 -0.56755542 0.15646201 1.03105766 - -0.56755542 0.15646201 1.03105766] - beta mo_energy = -[-15.59455068 -0.74350959 0.16239438 0.71749849 0.71749849 - 1.40207455 2.55770199 2.55770199 0.71749849 2.55770199 - 0.71749849 2.55770199 0.71749849 2.55770199 0.20367796 - 0.17678304 1.18193507 0.20367796 0.17678304 1.18193507 - 0.20367796 0.17678304 1.18193507] -E1 = -73.90511399409647 Ecoul = 19.51524326501019 -cycle= 24 E= -54.3898707290863 delta_E= 4.26e-14 |g|= 2.12e-11 |ddm|= 3.26e-11 - CPU time for cycle= 24 4.58 sec, wall time 0.71 sec -diis-norm(errvec)=2.99752e-11 -Linear dependence found in DIIS error vectors. -diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01] -HOMO (B2u) = -0.181938728167236 LUMO (Ag) = 0.15084895523203 -double occ irrep_nelec = [2, 0, 0, 0, 0, 0, 0] -single occ irrep_nelec = [0, 0, 0, 0, 1, 1, 1] - Roothaan | alpha | beta - Highest 2-occ = -0.94868917578377 | -1.15386876130358 | -0.743509590078433 - Lowest 0-occ = 0.15084895523203 | 0.139303534510376 | 0.16239437598407 - 1-occ = -0.181938728167236 | -0.5675554162529 | 0.203677960169108 - 1-occ = -0.181938728167236 | -0.567555416252898 | 0.203677960169108 - 1-occ = -0.181938728167236 | -0.567555416252898 | 0.203677960169109 - Roothaan mo_energy = -[-15.63729143 -0.94868918 0.15084896 0.68435191 0.68435191 - 1.34823959 2.47016471 2.47016471 0.68435191 2.47016471 - 0.68435191 2.47016471 0.68435191 2.47016471 -0.18193873 - 0.16662253 1.10649636 -0.18193873 0.16662253 1.10649636 - -0.18193873 0.16662253 1.10649636] - alpha mo_energy = -[-15.68003218 -1.15386876 0.13930353 0.65120532 0.65120532 - 1.29440463 2.38262743 2.38262743 0.65120532 2.38262743 - 0.65120532 2.38262743 0.65120532 2.38262743 -0.56755542 - 0.15646201 1.03105766 -0.56755542 0.15646201 1.03105766 - -0.56755542 0.15646201 1.03105766] - beta mo_energy = -[-15.59455068 -0.74350959 0.16239438 0.71749849 0.71749849 - 1.40207455 2.55770199 2.55770199 0.71749849 2.55770199 - 0.71749849 2.55770199 0.71749849 2.55770199 0.20367796 - 0.17678304 1.18193507 0.20367796 0.17678304 1.18193507 - 0.20367796 0.17678304 1.18193507] -E1 = -73.90511399463291 Ecoul = 19.51524326554661 -cycle= 25 E= -54.3898707290863 delta_E= -2.84e-14 |g|= 1.46e-10 |ddm|= 1.16e-10 - CPU time for cycle= 25 4.79 sec, wall time 0.80 sec -diis-norm(errvec)=2.06709e-10 -Linear dependence found in DIIS error vectors. -diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01] -HOMO (B2u) = -0.18193872814226 LUMO (Ag) = 0.150848955235873 -double occ irrep_nelec = [2, 0, 0, 0, 0, 0, 0] -single occ irrep_nelec = [0, 0, 0, 0, 1, 1, 1] - Roothaan | alpha | beta - Highest 2-occ = -0.948689175763343 | -1.15386876125256 | -0.743509590010426 - Lowest 0-occ = 0.150848955235873 | 0.139303534522413 | 0.162394375990199 - 1-occ = -0.18193872814226 | -0.567555416208813 | 0.203677960231815 - 1-occ = -0.18193872814226 | -0.567555416208812 | 0.203677960231816 - 1-occ = -0.18193872814226 | -0.567555416208812 | 0.203677960231815 - Roothaan mo_energy = -[-15.63729143 -0.94868918 0.15084896 0.68435191 0.68435191 - 1.34823959 2.47016471 2.47016471 0.68435191 2.47016471 - 0.68435191 2.47016471 0.68435191 2.47016471 -0.18193873 - 0.16662253 1.10649636 -0.18193873 0.16662253 1.10649636 - -0.18193873 0.16662253 1.10649636] - alpha mo_energy = -[-15.68003218 -1.15386876 0.13930353 0.65120532 0.65120532 - 1.29440463 2.38262743 2.38262743 0.65120532 2.38262743 - 0.65120532 2.38262743 0.65120532 2.38262743 -0.56755542 - 0.15646201 1.03105766 -0.56755542 0.15646201 1.03105766 - -0.56755542 0.15646201 1.03105766] - beta mo_energy = -[-15.59455068 -0.74350959 0.16239438 0.71749849 0.71749849 - 1.40207455 2.55770199 2.55770199 0.71749849 2.55770199 - 0.71749849 2.55770199 0.71749849 2.55770199 0.20367796 - 0.17678304 1.18193507 0.20367796 0.17678304 1.18193507 - 0.20367796 0.17678304 1.18193507] -E1 = -73.9051139945003 Ecoul = 19.515243265414004 -cycle= 26 E= -54.3898707290863 delta_E= 7.11e-15 |g|= 1.09e-10 |ddm|= 3.47e-11 - CPU time for cycle= 26 4.79 sec, wall time 0.80 sec -diis-norm(errvec)=1.54206e-10 -Linear dependence found in DIIS error vectors. -diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01] -HOMO (B2u) = -0.181938728062079 LUMO (Ag) = 0.150848955246938 -double occ irrep_nelec = [2, 0, 0, 0, 0, 0, 0] -single occ irrep_nelec = [0, 0, 0, 0, 1, 1, 1] - Roothaan | alpha | beta - Highest 2-occ = -0.948689175696476 | -1.15386876126498 | -0.743509590028888 - Lowest 0-occ = 0.150848955246938 | 0.139303534519435 | 0.162394375988122 - 1-occ = -0.181938728062079 | -0.567555416219499 | 0.20367796019425 - 1-occ = -0.181938728062079 | -0.567555416219498 | 0.203677960194251 - 1-occ = -0.181938728062079 | -0.567555416219499 | 0.20367796019425 - Roothaan mo_energy = -[-15.63729143 -0.94868918 0.15084896 0.68435191 0.68435191 - 1.34823959 2.47016471 2.47016471 0.68435191 2.47016471 - 0.68435191 2.47016471 0.68435191 2.47016471 -0.18193873 - 0.16662253 1.10649636 -0.18193873 0.16662253 1.10649636 - -0.18193873 0.16662253 1.10649636] - alpha mo_energy = -[-15.68003218 -1.15386876 0.13930353 0.65120532 0.65120532 - 1.29440463 2.38262743 2.38262743 0.65120532 2.38262743 - 0.65120532 2.38262743 0.65120532 2.38262743 -0.56755542 - 0.15646201 1.03105766 -0.56755542 0.15646201 1.03105766 - -0.56755542 0.15646201 1.03105766] - beta mo_energy = -[-15.59455068 -0.74350959 0.16239438 0.71749849 0.71749849 - 1.40207455 2.55770199 2.55770199 0.71749849 2.55770199 - 0.71749849 2.55770199 0.71749849 2.55770199 0.20367796 - 0.17678304 1.18193507 0.20367796 0.17678304 1.18193507 - 0.20367796 0.17678304 1.18193507] -E1 = -73.905113994105 Ecoul = 19.515243265018704 -cycle= 27 E= -54.3898707290863 delta_E= 7.11e-15 |g|= 8.65e-12 |ddm|= 9.42e-11 - CPU time for cycle= 27 4.84 sec, wall time 0.80 sec -diis-norm(errvec)=1.22285e-11 -Linear dependence found in DIIS error vectors. -diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01] -HOMO (B2u) = -0.181938728055307 LUMO (Ag) = 0.15084895524757 -double occ irrep_nelec = [2, 0, 0, 0, 0, 0, 0] -single occ irrep_nelec = [0, 0, 0, 0, 1, 1, 1] - Roothaan | alpha | beta - Highest 2-occ = -0.948689175691008 | -1.15386876130315 | -0.743509590080608 - Lowest 0-occ = 0.15084895524757 | 0.139303534510143 | 0.162394375983207 - 1-occ = -0.181938728055308 | -0.567555416251637 | 0.203677960140971 - 1-occ = -0.181938728055307 | -0.567555416251636 | 0.203677960140971 - 1-occ = -0.181938728055307 | -0.567555416251636 | 0.203677960140972 - Roothaan mo_energy = -[-15.63729143 -0.94868918 0.15084896 0.68435191 0.68435191 - 1.34823959 2.47016471 2.47016471 0.68435191 2.47016471 - 0.68435191 2.47016471 0.68435191 2.47016471 -0.18193873 - 0.16662253 1.10649636 -0.18193873 0.16662253 1.10649636 - -0.18193873 0.16662253 1.10649636] - alpha mo_energy = -[-15.68003218 -1.15386876 0.13930353 0.65120532 0.65120532 - 1.29440463 2.38262743 2.38262743 0.65120532 2.38262743 - 0.65120532 2.38262743 0.65120532 2.38262743 -0.56755542 - 0.15646201 1.03105766 -0.56755542 0.15646201 1.03105766 - -0.56755542 0.15646201 1.03105766] - beta mo_energy = -[-15.59455068 -0.74350959 0.16239438 0.71749849 0.71749849 - 1.40207455 2.55770199 2.55770199 0.71749849 2.55770199 - 0.71749849 2.55770199 0.71749849 2.55770199 0.20367796 - 0.17678304 1.18193507 0.20367796 0.17678304 1.18193507 - 0.20367796 0.17678304 1.18193507] -E1 = -73.90511399407922 Ecoul = 19.515243264992932 -cycle= 28 E= -54.3898707290863 delta_E= 7.11e-15 |g|= 1.08e-11 |ddm|= 5.24e-12 - CPU time for cycle= 28 4.38 sec, wall time 0.79 sec -diis-norm(errvec)=1.53241e-11 -Linear dependence found in DIIS error vectors. -diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01] -HOMO (B3u) = -0.181938728050258 LUMO (Ag) = 0.15084895524797 -double occ irrep_nelec = [2, 0, 0, 0, 0, 0, 0] -single occ irrep_nelec = [0, 0, 0, 0, 1, 1, 1] - Roothaan | alpha | beta - Highest 2-occ = -0.948689175687001 | -1.15386876130558 | -0.743509590083889 - Lowest 0-occ = 0.15084895524797 | 0.139303534509666 | 0.162394375982891 - 1-occ = -0.181938728050258 | -0.567555416253655 | 0.203677960136836 - 1-occ = -0.181938728050258 | -0.567555416253655 | 0.203677960136835 - 1-occ = -0.181938728050258 | -0.567555416253654 | 0.203677960136836 - Roothaan mo_energy = -[-15.63729143 -0.94868918 0.15084896 0.68435191 0.68435191 - 1.34823959 2.47016471 2.47016471 0.68435191 2.47016471 - 0.68435191 2.47016471 0.68435191 2.47016471 -0.18193873 - 0.16662253 1.10649636 -0.18193873 0.16662253 1.10649636 - -0.18193873 0.16662253 1.10649636] - alpha mo_energy = -[-15.68003218 -1.15386876 0.13930353 0.65120532 0.65120532 - 1.29440463 2.38262743 2.38262743 0.65120532 2.38262743 - 0.65120532 2.38262743 0.65120532 2.38262743 -0.56755542 - 0.15646201 1.03105766 -0.56755542 0.15646201 1.03105766 - -0.56755542 0.15646201 1.03105766] - beta mo_energy = -[-15.59455068 -0.74350959 0.16239438 0.71749849 0.71749849 - 1.40207455 2.55770199 2.55770199 0.71749849 2.55770199 - 0.71749849 2.55770199 0.71749849 2.55770199 0.20367796 - 0.17678304 1.18193507 0.20367796 0.17678304 1.18193507 - 0.20367796 0.17678304 1.18193507] -E1 = -73.90511399406174 Ecoul = 19.515243264975457 -cycle= 29 E= -54.3898707290863 delta_E= 0 |g|= 1.39e-11 |ddm|= 3.94e-12 - CPU time for cycle= 29 4.70 sec, wall time 0.71 sec -diis-norm(errvec)=1.96547e-11 -Linear dependence found in DIIS error vectors. -diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01] -HOMO (B3u) = -0.181938728046353 LUMO (Ag) = 0.150848955248262 -double occ irrep_nelec = [2, 0, 0, 0, 0, 0, 0] -single occ irrep_nelec = [0, 0, 0, 0, 1, 1, 1] - Roothaan | alpha | beta - Highest 2-occ = -0.948689175684016 | -1.15386876130725 | -0.743509590086082 - Lowest 0-occ = 0.150848955248262 | 0.139303534509374 | 0.16239437598267 - 1-occ = -0.181938728046353 | -0.567555416254991 | 0.203677960133943 - 1-occ = -0.181938728046353 | -0.567555416254991 | 0.203677960133943 - 1-occ = -0.181938728046353 | -0.567555416254991 | 0.203677960133944 - Roothaan mo_energy = -[-15.63729143 -0.94868918 0.15084896 0.68435191 0.68435191 - 1.34823959 2.47016471 2.47016471 0.68435191 2.47016471 - 0.68435191 2.47016471 0.68435191 2.47016471 -0.18193873 - 0.16662253 1.10649636 -0.18193873 0.16662253 1.10649636 - -0.18193873 0.16662253 1.10649636] - alpha mo_energy = -[-15.68003218 -1.15386876 0.13930353 0.65120532 0.65120532 - 1.29440463 2.38262743 2.38262743 0.65120532 2.38262743 - 0.65120532 2.38262743 0.65120532 2.38262743 -0.56755542 - 0.15646201 1.03105766 -0.56755542 0.15646201 1.03105766 - -0.56755542 0.15646201 1.03105766] - beta mo_energy = -[-15.59455068 -0.74350959 0.16239438 0.71749849 0.71749849 - 1.40207455 2.55770199 2.55770199 0.71749849 2.55770199 - 0.71749849 2.55770199 0.71749849 2.55770199 0.20367796 - 0.17678304 1.18193507 0.20367796 0.17678304 1.18193507 - 0.20367796 0.17678304 1.18193507] -E1 = -73.90511399404835 Ecoul = 19.515243264962063 -cycle= 30 E= -54.3898707290863 delta_E= 0 |g|= 1.65e-11 |ddm|= 3.27e-12 - CPU time for cycle= 30 4.68 sec, wall time 0.80 sec -diis-norm(errvec)=2.33559e-11 -Linear dependence found in DIIS error vectors. -diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01] -HOMO (B3u) = -0.181938728043253 LUMO (Ag) = 0.150848955248488 -double occ irrep_nelec = [2, 0, 0, 0, 0, 0, 0] -single occ irrep_nelec = [0, 0, 0, 0, 1, 1, 1] - Roothaan | alpha | beta - Highest 2-occ = -0.948689175681676 | -1.15386876130855 | -0.743509590087813 - Lowest 0-occ = 0.150848955248488 | 0.139303534509149 | 0.162394375982495 - 1-occ = -0.181938728043254 | -0.567555416255983 | 0.2036779601317 - 1-occ = -0.181938728043254 | -0.567555416255984 | 0.203677960131699 - 1-occ = -0.181938728043253 | -0.567555416255984 | 0.203677960131699 - Roothaan mo_energy = -[-15.63729143 -0.94868918 0.15084896 0.68435191 0.68435191 - 1.34823959 2.47016471 2.47016471 0.68435191 2.47016471 - 0.68435191 2.47016471 0.68435191 2.47016471 -0.18193873 - 0.16662253 1.10649636 -0.18193873 0.16662253 1.10649636 - -0.18193873 0.16662253 1.10649636] - alpha mo_energy = -[-15.68003218 -1.15386876 0.13930353 0.65120532 0.65120532 - 1.29440463 2.38262743 2.38262743 0.65120532 2.38262743 - 0.65120532 2.38262743 0.65120532 2.38262743 -0.56755542 - 0.15646201 1.03105766 -0.56755542 0.15646201 1.03105766 - -0.56755542 0.15646201 1.03105766] - beta mo_energy = -[-15.59455068 -0.74350959 0.16239438 0.71749849 0.71749849 - 1.40207455 2.55770199 2.55770199 0.71749849 2.55770199 - 0.71749849 2.55770199 0.71749849 2.55770199 0.20367796 - 0.17678304 1.18193507 0.20367796 0.17678304 1.18193507 - 0.20367796 0.17678304 1.18193507] -E1 = -73.90511399403795 Ecoul = 19.51524326495166 -cycle= 31 E= -54.3898707290863 delta_E= 0 |g|= 1.87e-11 |ddm|= 2.64e-12 - CPU time for cycle= 31 4.72 sec, wall time 0.80 sec -diis-norm(errvec)=2.64633e-11 -Linear dependence found in DIIS error vectors. -diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01] -HOMO (B3u) = -0.181938728042536 LUMO (Ag) = 0.150848955248472 -double occ irrep_nelec = [2, 0, 0, 0, 0, 0, 0] -single occ irrep_nelec = [0, 0, 0, 0, 1, 1, 1] - Roothaan | alpha | beta - Highest 2-occ = -0.948689175681283 | -1.15386876130959 | -0.743509590089151 - Lowest 0-occ = 0.150848955248472 | 0.139303534508966 | 0.162394375982362 - 1-occ = -0.181938728042536 | -0.567555416256742 | 0.203677960130301 - 1-occ = -0.181938728042536 | -0.567555416256743 | 0.2036779601303 - 1-occ = -0.181938728042536 | -0.567555416256743 | 0.2036779601303 - Roothaan mo_energy = -[-15.63729143 -0.94868918 0.15084896 0.68435191 0.68435191 - 1.34823959 2.47016471 2.47016471 0.68435191 2.47016471 - 0.68435191 2.47016471 0.68435191 2.47016471 -0.18193873 - 0.16662253 1.10649636 -0.18193873 0.16662253 1.10649636 - -0.18193873 0.16662253 1.10649636] - alpha mo_energy = -[-15.68003218 -1.15386876 0.13930353 0.65120532 0.65120532 - 1.29440463 2.38262743 2.38262743 0.65120532 2.38262743 - 0.65120532 2.38262743 0.65120532 2.38262743 -0.56755542 - 0.15646201 1.03105766 -0.56755542 0.15646201 1.03105766 - -0.56755542 0.15646201 1.03105766] - beta mo_energy = -[-15.59455068 -0.74350959 0.16239438 0.71749849 0.71749849 - 1.40207455 2.55770199 2.55770199 0.71749849 2.55770199 - 0.71749849 2.55770199 0.71749849 2.55770199 0.20367796 - 0.17678304 1.18193507 0.20367796 0.17678304 1.18193507 - 0.20367796 0.17678304 1.18193507] -E1 = -73.90511399403711 Ecoul = 19.51524326495082 -cycle= 32 E= -54.3898707290863 delta_E= -7.11e-15 |g|= 1.85e-11 |ddm|= 8.09e-13 - CPU time for cycle= 32 4.52 sec, wall time 0.79 sec -diis-norm(errvec)=2.622e-11 -Linear dependence found in DIIS error vectors. -diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01] -HOMO (B3u) = -0.181938728043606 LUMO (Ag) = 0.150848955248276 -double occ irrep_nelec = [2, 0, 0, 0, 0, 0, 0] -single occ irrep_nelec = [0, 0, 0, 0, 1, 1, 1] - Roothaan | alpha | beta - Highest 2-occ = -0.948689175682345 | -1.15386876130973 | -0.743509590089267 - Lowest 0-occ = 0.150848955248276 | 0.139303534508971 | 0.162394375982347 - 1-occ = -0.181938728043606 | -0.567555416256743 | 0.203677960130471 - 1-occ = -0.181938728043606 | -0.567555416256743 | 0.203677960130471 - 1-occ = -0.181938728043606 | -0.567555416256743 | 0.203677960130471 - Roothaan mo_energy = -[-15.63729143 -0.94868918 0.15084896 0.68435191 0.68435191 - 1.34823959 2.47016471 2.47016471 0.68435191 2.47016471 - 0.68435191 2.47016471 0.68435191 2.47016471 -0.18193873 - 0.16662253 1.10649636 -0.18193873 0.16662253 1.10649636 - -0.18193873 0.16662253 1.10649636] - alpha mo_energy = -[-15.68003218 -1.15386876 0.13930353 0.65120532 0.65120532 - 1.29440463 2.38262743 2.38262743 0.65120532 2.38262743 - 0.65120532 2.38262743 0.65120532 2.38262743 -0.56755542 - 0.15646201 1.03105766 -0.56755542 0.15646201 1.03105766 - -0.56755542 0.15646201 1.03105766] - beta mo_energy = -[-15.59455068 -0.74350959 0.16239438 0.71749849 0.71749849 - 1.40207455 2.55770199 2.55770199 0.71749849 2.55770199 - 0.71749849 2.55770199 0.71749849 2.55770199 0.20367796 - 0.17678304 1.18193507 0.20367796 0.17678304 1.18193507 - 0.20367796 0.17678304 1.18193507] -E1 = -73.90511399404333 Ecoul = 19.51524326495705 -cycle= 33 E= -54.3898707290863 delta_E= 7.11e-15 |g|= 1.65e-11 |ddm|= 1.72e-12 - CPU time for cycle= 33 4.79 sec, wall time 0.80 sec -diis-norm(errvec)=2.34001e-11 -Linear dependence found in DIIS error vectors. -diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01] -HOMO (B3u) = -0.181938728053287 LUMO (Ag) = 0.150848955246958 -double occ irrep_nelec = [2, 0, 0, 0, 0, 0, 0] -single occ irrep_nelec = [0, 0, 0, 0, 1, 1, 1] - Roothaan | alpha | beta - Highest 2-occ = -0.948689175690762 | -1.15386876130929 | -0.743509590088388 - Lowest 0-occ = 0.150848955246958 | 0.139303534509095 | 0.162394375982437 - 1-occ = -0.181938728053287 | -0.567555416256186 | 0.203677960133469 - 1-occ = -0.181938728053287 | -0.567555416256184 | 0.203677960133469 - 1-occ = -0.181938728053287 | -0.567555416256185 | 0.203677960133468 - Roothaan mo_energy = -[-15.63729143 -0.94868918 0.15084896 0.68435191 0.68435191 - 1.34823959 2.47016471 2.47016471 0.68435191 2.47016471 - 0.68435191 2.47016471 0.68435191 2.47016471 -0.18193873 - 0.16662253 1.10649636 -0.18193873 0.16662253 1.10649636 - -0.18193873 0.16662253 1.10649636] - alpha mo_energy = -[-15.68003218 -1.15386876 0.13930353 0.65120532 0.65120532 - 1.29440463 2.38262743 2.38262743 0.65120532 2.38262743 - 0.65120532 2.38262743 0.65120532 2.38262743 -0.56755542 - 0.15646201 1.03105766 -0.56755542 0.15646201 1.03105766 - -0.56755542 0.15646201 1.03105766] - beta mo_energy = -[-15.59455068 -0.74350959 0.16239438 0.71749849 0.71749849 - 1.40207455 2.55770199 2.55770199 0.71749849 2.55770199 - 0.71749849 2.55770199 0.71749849 2.55770199 0.20367796 - 0.17678304 1.18193507 0.20367796 0.17678304 1.18193507 - 0.20367796 0.17678304 1.18193507] -E1 = -73.90511399408976 Ecoul = 19.51524326500348 -cycle= 34 E= -54.3898707290863 delta_E= 0 |g|= 3.5e-12 |ddm|= 1.05e-11 - CPU time for cycle= 34 4.89 sec, wall time 0.80 sec -diis-norm(errvec)=4.9522e-12 -Linear dependence found in DIIS error vectors. -diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01] -HOMO (B3u) = -0.181938728060002 LUMO (Ag) = 0.150848955246055 -double occ irrep_nelec = [2, 0, 0, 0, 0, 0, 0] -single occ irrep_nelec = [0, 0, 0, 0, 1, 1, 1] - Roothaan | alpha | beta - Highest 2-occ = -0.94868917569661 | -1.153868761305 | -0.743509590082436 - Lowest 0-occ = 0.150848955246055 | 0.139303534510122 | 0.162394375982996 - 1-occ = -0.181938728060002 | -0.567555416252318 | 0.203677960141004 - 1-occ = -0.181938728060002 | -0.567555416252319 | 0.203677960141003 - 1-occ = -0.181938728060002 | -0.567555416252318 | 0.203677960141003 - Roothaan mo_energy = -[-15.63729143 -0.94868918 0.15084896 0.68435191 0.68435191 - 1.34823959 2.47016471 2.47016471 0.68435191 2.47016471 - 0.68435191 2.47016471 0.68435191 2.47016471 -0.18193873 - 0.16662253 1.10649636 -0.18193873 0.16662253 1.10649636 - -0.18193873 0.16662253 1.10649636] - alpha mo_energy = -[-15.68003218 -1.15386876 0.13930353 0.65120532 0.65120532 - 1.29440463 2.38262743 2.38262743 0.65120532 2.38262743 - 0.65120532 2.38262743 0.65120532 2.38262743 -0.56755542 - 0.15646201 1.03105766 -0.56755542 0.15646201 1.03105766 - -0.56755542 0.15646201 1.03105766] - beta mo_energy = -[-15.59455068 -0.74350959 0.16239438 0.71749849 0.71749849 - 1.40207455 2.55770199 2.55770199 0.71749849 2.55770199 - 0.71749849 2.55770199 0.71749849 2.55770199 0.20367796 - 0.17678304 1.18193507 0.20367796 0.17678304 1.18193507 - 0.20367796 0.17678304 1.18193507] -E1 = -73.9051139941217 Ecoul = 19.51524326503538 -cycle= 35 E= -54.3898707290863 delta_E= -4.26e-14 |g|= 6.19e-12 |ddm|= 7.1e-12 - CPU time for cycle= 35 4.95 sec, wall time 0.80 sec -diis-norm(errvec)=8.74856e-12 -Linear dependence found in DIIS error vectors. -diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01] -HOMO (B3u) = -0.181938728059696 LUMO (Ag) = 0.15084895524611 -double occ irrep_nelec = [2, 0, 0, 0, 0, 0, 0] -single occ irrep_nelec = [0, 0, 0, 0, 1, 1, 1] - Roothaan | alpha | beta - Highest 2-occ = -0.948689175696402 | -1.153868761302 | -0.743509590078419 - Lowest 0-occ = 0.15084895524611 | 0.139303534510837 | 0.162394375983362 - 1-occ = -0.181938728059696 | -0.56755541624966 | 0.203677960145033 - 1-occ = -0.181938728059696 | -0.56755541624966 | 0.203677960145032 - 1-occ = -0.181938728059696 | -0.567555416249659 | 0.203677960145032 - Roothaan mo_energy = -[-15.63729143 -0.94868918 0.15084896 0.68435191 0.68435191 - 1.34823959 2.47016471 2.47016471 0.68435191 2.47016471 - 0.68435191 2.47016471 0.68435191 2.47016471 -0.18193873 - 0.16662253 1.10649636 -0.18193873 0.16662253 1.10649636 - -0.18193873 0.16662253 1.10649636] - alpha mo_energy = -[-15.68003218 -1.15386876 0.13930353 0.65120532 0.65120532 - 1.29440463 2.38262743 2.38262743 0.65120532 2.38262743 - 0.65120532 2.38262743 0.65120532 2.38262743 -0.56755542 - 0.15646201 1.03105766 -0.56755542 0.15646201 1.03105766 - -0.56755542 0.15646201 1.03105766] - beta mo_energy = -[-15.59455068 -0.74350959 0.16239438 0.71749849 0.71749849 - 1.40207455 2.55770199 2.55770199 0.71749849 2.55770199 - 0.71749849 2.55770199 0.71749849 2.55770199 0.20367796 - 0.17678304 1.18193507 0.20367796 0.17678304 1.18193507 - 0.20367796 0.17678304 1.18193507] -E1 = -73.90511399411982 Ecoul = 19.515243265033533 -cycle= 36 E= -54.3898707290863 delta_E= 4.26e-14 |g|= 5.69e-12 |ddm|= 5.77e-13 - CPU time for cycle= 36 4.61 sec, wall time 0.80 sec -diis-norm(errvec)=8.04423e-12 -Linear dependence found in DIIS error vectors. -diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01] -HOMO (B3u) = -0.181938728059012 LUMO (Ag) = 0.150848955246207 -double occ irrep_nelec = [2, 0, 0, 0, 0, 0, 0] -single occ irrep_nelec = [0, 0, 0, 0, 1, 1, 1] - Roothaan | alpha | beta - Highest 2-occ = -0.948689175695866 | -1.15386876130219 | -0.743509590078694 - Lowest 0-occ = 0.150848955246207 | 0.139303534510789 | 0.16239437598333 - 1-occ = -0.181938728059012 | -0.567555416249797 | 0.203677960144585 - 1-occ = -0.181938728059012 | -0.567555416249797 | 0.203677960144585 - 1-occ = -0.181938728059012 | -0.567555416249797 | 0.203677960144585 - Roothaan mo_energy = -[-15.63729143 -0.94868918 0.15084896 0.68435191 0.68435191 - 1.34823959 2.47016471 2.47016471 0.68435191 2.47016471 - 0.68435191 2.47016471 0.68435191 2.47016471 -0.18193873 - 0.16662253 1.10649636 -0.18193873 0.16662253 1.10649636 - -0.18193873 0.16662253 1.10649636] - alpha mo_energy = -[-15.68003218 -1.15386876 0.13930353 0.65120532 0.65120532 - 1.29440463 2.38262743 2.38262743 0.65120532 2.38262743 - 0.65120532 2.38262743 0.65120532 2.38262743 -0.56755542 - 0.15646201 1.03105766 -0.56755542 0.15646201 1.03105766 - -0.56755542 0.15646201 1.03105766] - beta mo_energy = -[-15.59455068 -0.74350959 0.16239438 0.71749849 0.71749849 - 1.40207455 2.55770199 2.55770199 0.71749849 2.55770199 - 0.71749849 2.55770199 0.71749849 2.55770199 0.20367796 - 0.17678304 1.18193507 0.20367796 0.17678304 1.18193507 - 0.20367796 0.17678304 1.18193507] -E1 = -73.90511399411626 Ecoul = 19.515243265030005 -cycle= 37 E= -54.3898707290863 delta_E= 2.84e-14 |g|= 4.73e-12 |ddm|= 9.05e-13 - CPU time for cycle= 37 4.58 sec, wall time 0.70 sec -diis-norm(errvec)=6.68509e-12 -Linear dependence found in DIIS error vectors. -diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01] -HOMO (B2u) = -0.181938728058113 LUMO (Ag) = 0.150848955246327 -double occ irrep_nelec = [2, 0, 0, 0, 0, 0, 0] -single occ irrep_nelec = [0, 0, 0, 0, 1, 1, 1] - Roothaan | alpha | beta - Highest 2-occ = -0.94868917569514 | -1.15386876130254 | -0.743509590079179 - Lowest 0-occ = 0.150848955246327 | 0.139303534510707 | 0.162394375983278 - 1-occ = -0.181938728058113 | -0.567555416250074 | 0.203677960143885 - 1-occ = -0.181938728058113 | -0.567555416250074 | 0.203677960143886 - 1-occ = -0.181938728058113 | -0.567555416250075 | 0.203677960143884 - Roothaan mo_energy = -[-15.63729143 -0.94868918 0.15084896 0.68435191 0.68435191 - 1.34823959 2.47016471 2.47016471 0.68435191 2.47016471 - 0.68435191 2.47016471 0.68435191 2.47016471 -0.18193873 - 0.16662253 1.10649636 -0.18193873 0.16662253 1.10649636 - -0.18193873 0.16662253 1.10649636] - alpha mo_energy = -[-15.68003218 -1.15386876 0.13930353 0.65120532 0.65120532 - 1.29440463 2.38262743 2.38262743 0.65120532 2.38262743 - 0.65120532 2.38262743 0.65120532 2.38262743 -0.56755542 - 0.15646201 1.03105766 -0.56755542 0.15646201 1.03105766 - -0.56755542 0.15646201 1.03105766] - beta mo_energy = -[-15.59455068 -0.74350959 0.16239438 0.71749849 0.71749849 - 1.40207455 2.55770199 2.55770199 0.71749849 2.55770199 - 0.71749849 2.55770199 0.71749849 2.55770199 0.20367796 - 0.17678304 1.18193507 0.20367796 0.17678304 1.18193507 - 0.20367796 0.17678304 1.18193507] -E1 = -73.90511399411194 Ecoul = 19.51524326502563 -cycle= 38 E= -54.3898707290863 delta_E= -5.68e-14 |g|= 3.53e-12 |ddm|= 1.06e-12 - CPU time for cycle= 38 4.57 sec, wall time 0.80 sec -diis-norm(errvec)=4.98684e-12 -Linear dependence found in DIIS error vectors. -diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01] -HOMO (B2u) = -0.181938728057074 LUMO (Ag) = 0.150848955246464 -double occ irrep_nelec = [2, 0, 0, 0, 0, 0, 0] -single occ irrep_nelec = [0, 0, 0, 0, 1, 1, 1] - Roothaan | alpha | beta - Highest 2-occ = -0.948689175694288 | -1.15386876130296 | -0.74350959007977 - Lowest 0-occ = 0.150848955246464 | 0.139303534510607 | 0.162394375983217 - 1-occ = -0.181938728057074 | -0.567555416250423 | 0.203677960143054 - 1-occ = -0.181938728057074 | -0.567555416250423 | 0.203677960143054 - 1-occ = -0.181938728057075 | -0.567555416250423 | 0.203677960143054 - Roothaan mo_energy = -[-15.63729143 -0.94868918 0.15084896 0.68435191 0.68435191 - 1.34823959 2.47016471 2.47016471 0.68435191 2.47016471 - 0.68435191 2.47016471 0.68435191 2.47016471 -0.18193873 - 0.16662253 1.10649636 -0.18193873 0.16662253 1.10649636 - -0.18193873 0.16662253 1.10649636] - alpha mo_energy = -[-15.68003218 -1.15386876 0.13930353 0.65120532 0.65120532 - 1.29440463 2.38262743 2.38262743 0.65120532 2.38262743 - 0.65120532 2.38262743 0.65120532 2.38262743 -0.56755542 - 0.15646201 1.03105766 -0.56755542 0.15646201 1.03105766 - -0.56755542 0.15646201 1.03105766] - beta mo_energy = -[-15.59455068 -0.74350959 0.16239438 0.71749849 0.71749849 - 1.40207455 2.55770199 2.55770199 0.71749849 2.55770199 - 0.71749849 2.55770199 0.71749849 2.55770199 0.20367796 - 0.17678304 1.18193507 0.20367796 0.17678304 1.18193507 - 0.20367796 0.17678304 1.18193507] -E1 = -73.90511399410701 Ecoul = 19.51524326502068 -cycle= 39 E= -54.3898707290863 delta_E= -2.13e-14 |g|= 2.17e-12 |ddm|= 1.15e-12 - CPU time for cycle= 39 4.53 sec, wall time 0.71 sec -diis-norm(errvec)=3.06787e-12 -Linear dependence found in DIIS error vectors. -diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01] -HOMO (B2u) = -0.181938728055953 LUMO (Ag) = 0.150848955246608 -double occ irrep_nelec = [2, 0, 0, 0, 0, 0, 0] -single occ irrep_nelec = [0, 0, 0, 0, 1, 1, 1] - Roothaan | alpha | beta - Highest 2-occ = -0.948689175693358 | -1.15386876130343 | -0.743509590080429 - Lowest 0-occ = 0.150848955246608 | 0.139303534510496 | 0.16239437598315 - 1-occ = -0.181938728055953 | -0.567555416250822 | 0.203677960142138 - 1-occ = -0.181938728055953 | -0.567555416250821 | 0.203677960142139 - 1-occ = -0.181938728055954 | -0.567555416250822 | 0.203677960142139 - Roothaan mo_energy = -[-15.63729143 -0.94868918 0.15084896 0.68435191 0.68435191 - 1.34823959 2.47016471 2.47016471 0.68435191 2.47016471 - 0.68435191 2.47016471 0.68435191 2.47016471 -0.18193873 - 0.16662253 1.10649636 -0.18193873 0.16662253 1.10649636 - -0.18193873 0.16662253 1.10649636] - alpha mo_energy = -[-15.68003218 -1.15386876 0.13930353 0.65120532 0.65120532 - 1.29440463 2.38262743 2.38262743 0.65120532 2.38262743 - 0.65120532 2.38262743 0.65120532 2.38262743 -0.56755542 - 0.15646201 1.03105766 -0.56755542 0.15646201 1.03105766 - -0.56755542 0.15646201 1.03105766] - beta mo_energy = -[-15.59455068 -0.74350959 0.16239438 0.71749849 0.71749849 - 1.40207455 2.55770199 2.55770199 0.71749849 2.55770199 - 0.71749849 2.55770199 0.71749849 2.55770199 0.20367796 - 0.17678304 1.18193507 0.20367796 0.17678304 1.18193507 - 0.20367796 0.17678304 1.18193507] -E1 = -73.90511399410167 Ecoul = 19.515243265015396 -cycle= 40 E= -54.3898707290863 delta_E= 6.39e-14 |g|= 7.53e-13 |ddm|= 1.2e-12 - CPU time for cycle= 40 4.71 sec, wall time 0.80 sec -diis-norm(errvec)=1.06528e-12 -Linear dependence found in DIIS error vectors. -diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01] -HOMO (B2u) = -0.181938728054908 LUMO (Ag) = 0.150848955246742 -double occ irrep_nelec = [2, 0, 0, 0, 0, 0, 0] -single occ irrep_nelec = [0, 0, 0, 0, 1, 1, 1] - Roothaan | alpha | beta - Highest 2-occ = -0.948689175692487 | -1.15386876130394 | -0.743509590081125 - Lowest 0-occ = 0.150848955246742 | 0.139303534510378 | 0.162394375983081 - 1-occ = -0.181938728054908 | -0.56755541625125 | 0.203677960141204 - 1-occ = -0.181938728054908 | -0.567555416251248 | 0.203677960141205 - 1-occ = -0.181938728054908 | -0.56755541625125 | 0.203677960141204 - Roothaan mo_energy = -[-15.63729143 -0.94868918 0.15084896 0.68435191 0.68435191 - 1.34823959 2.47016471 2.47016471 0.68435191 2.47016471 - 0.68435191 2.47016471 0.68435191 2.47016471 -0.18193873 - 0.16662253 1.10649636 -0.18193873 0.16662253 1.10649636 - -0.18193873 0.16662253 1.10649636] - alpha mo_energy = -[-15.68003218 -1.15386876 0.13930353 0.65120532 0.65120532 - 1.29440463 2.38262743 2.38262743 0.65120532 2.38262743 - 0.65120532 2.38262743 0.65120532 2.38262743 -0.56755542 - 0.15646201 1.03105766 -0.56755542 0.15646201 1.03105766 - -0.56755542 0.15646201 1.03105766] - beta mo_energy = -[-15.59455068 -0.74350959 0.16239438 0.71749849 0.71749849 - 1.40207455 2.55770199 2.55770199 0.71749849 2.55770199 - 0.71749849 2.55770199 0.71749849 2.55770199 0.20367796 - 0.17678304 1.18193507 0.20367796 0.17678304 1.18193507 - 0.20367796 0.17678304 1.18193507] -E1 = -73.90511399409681 Ecoul = 19.51524326501052 -cycle= 41 E= -54.3898707290863 delta_E= -2.13e-14 |g|= 7.26e-13 |ddm|= 1.1e-12 - CPU time for cycle= 41 4.89 sec, wall time 0.81 sec -diis-norm(errvec)=1.02518e-12 -Linear dependence found in DIIS error vectors. -diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01] -HOMO (B2u) = -0.181938728054044 LUMO (Ag) = 0.150848955246852 -double occ irrep_nelec = [2, 0, 0, 0, 0, 0, 0] -single occ irrep_nelec = [0, 0, 0, 0, 1, 1, 1] - Roothaan | alpha | beta - Highest 2-occ = -0.948689175691767 | -1.1538687613044 | -0.743509590081762 - Lowest 0-occ = 0.150848955246852 | 0.13930353451027 | 0.162394375983019 - 1-occ = -0.181938728054044 | -0.567555416251645 | 0.203677960140368 - 1-occ = -0.181938728054044 | -0.567555416251645 | 0.203677960140368 - 1-occ = -0.181938728054044 | -0.567555416251644 | 0.203677960140369 - Roothaan mo_energy = -[-15.63729143 -0.94868918 0.15084896 0.68435191 0.68435191 - 1.34823959 2.47016471 2.47016471 0.68435191 2.47016471 - 0.68435191 2.47016471 0.68435191 2.47016471 -0.18193873 - 0.16662253 1.10649636 -0.18193873 0.16662253 1.10649636 - -0.18193873 0.16662253 1.10649636] - alpha mo_energy = -[-15.68003218 -1.15386876 0.13930353 0.65120532 0.65120532 - 1.29440463 2.38262743 2.38262743 0.65120532 2.38262743 - 0.65120532 2.38262743 0.65120532 2.38262743 -0.56755542 - 0.15646201 1.03105766 -0.56755542 0.15646201 1.03105766 - -0.56755542 0.15646201 1.03105766] - beta mo_energy = -[-15.59455068 -0.74350959 0.16239438 0.71749849 0.71749849 - 1.40207455 2.55770199 2.55770199 0.71749849 2.55770199 - 0.71749849 2.55770199 0.71749849 2.55770199 0.20367796 - 0.17678304 1.18193507 0.20367796 0.17678304 1.18193507 - 0.20367796 0.17678304 1.18193507] -E1 = -73.90511399409277 Ecoul = 19.51524326500649 -cycle= 42 E= -54.3898707290863 delta_E= 7.11e-15 |g|= 1.8e-12 |ddm|= 8.96e-13 - CPU time for cycle= 42 4.48 sec, wall time 0.79 sec -diis-norm(errvec)=2.53914e-12 -Linear dependence found in DIIS error vectors. -diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01] -HOMO (B2u) = -0.181938728054002 LUMO (Ag) = 0.150848955246855 -double occ irrep_nelec = [2, 0, 0, 0, 0, 0, 0] -single occ irrep_nelec = [0, 0, 0, 0, 1, 1, 1] - Roothaan | alpha | beta - Highest 2-occ = -0.948689175691744 | -1.15386876130479 | -0.743509590082281 - Lowest 0-occ = 0.150848955246855 | 0.139303534510183 | 0.162394375982972 - 1-occ = -0.181938728054002 | -0.567555416251971 | 0.203677960139833 - 1-occ = -0.181938728054002 | -0.567555416251971 | 0.203677960139832 - 1-occ = -0.181938728054002 | -0.567555416251971 | 0.203677960139832 - Roothaan mo_energy = -[-15.63729143 -0.94868918 0.15084896 0.68435191 0.68435191 - 1.34823959 2.47016471 2.47016471 0.68435191 2.47016471 - 0.68435191 2.47016471 0.68435191 2.47016471 -0.18193873 - 0.16662253 1.10649636 -0.18193873 0.16662253 1.10649636 - -0.18193873 0.16662253 1.10649636] - alpha mo_energy = -[-15.68003218 -1.15386876 0.13930353 0.65120532 0.65120532 - 1.29440463 2.38262743 2.38262743 0.65120532 2.38262743 - 0.65120532 2.38262743 0.65120532 2.38262743 -0.56755542 - 0.15646201 1.03105766 -0.56755542 0.15646201 1.03105766 - -0.56755542 0.15646201 1.03105766] - beta mo_energy = -[-15.59455068 -0.74350959 0.16239438 0.71749849 0.71749849 - 1.40207455 2.55770199 2.55770199 0.71749849 2.55770199 - 0.71749849 2.55770199 0.71749849 2.55770199 0.20367796 - 0.17678304 1.18193507 0.20367796 0.17678304 1.18193507 - 0.20367796 0.17678304 1.18193507] -E1 = -73.90511399409262 Ecoul = 19.515243265006344 -cycle= 43 E= -54.3898707290863 delta_E= 1.42e-14 |g|= 1.81e-12 |ddm|= 5.55e-14 - CPU time for cycle= 43 4.66 sec, wall time 0.79 sec -diis-norm(errvec)=2.56333e-12 -Linear dependence found in DIIS error vectors. -diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01] -HOMO (B2u) = -0.18193872805448 LUMO (Ag) = 0.150848955246788 -double occ irrep_nelec = [2, 0, 0, 0, 0, 0, 0] -single occ irrep_nelec = [0, 0, 0, 0, 1, 1, 1] - Roothaan | alpha | beta - Highest 2-occ = -0.948689175692162 | -1.15386876130481 | -0.743509590082298 - Lowest 0-occ = 0.150848955246788 | 0.139303534510175 | 0.162394375982969 - 1-occ = -0.18193872805448 | -0.567555416251978 | 0.203677960139923 - 1-occ = -0.18193872805448 | -0.567555416251979 | 0.203677960139922 - 1-occ = -0.181938728054481 | -0.567555416251979 | 0.203677960139922 - Roothaan mo_energy = -[-15.63729143 -0.94868918 0.15084896 0.68435191 0.68435191 - 1.34823959 2.47016471 2.47016471 0.68435191 2.47016471 - 0.68435191 2.47016471 0.68435191 2.47016471 -0.18193873 - 0.16662253 1.10649636 -0.18193873 0.16662253 1.10649636 - -0.18193873 0.16662253 1.10649636] - alpha mo_energy = -[-15.68003218 -1.15386876 0.13930353 0.65120532 0.65120532 - 1.29440463 2.38262743 2.38262743 0.65120532 2.38262743 - 0.65120532 2.38262743 0.65120532 2.38262743 -0.56755542 - 0.15646201 1.03105766 -0.56755542 0.15646201 1.03105766 - -0.56755542 0.15646201 1.03105766] - beta mo_energy = -[-15.59455068 -0.74350959 0.16239438 0.71749849 0.71749849 - 1.40207455 2.55770199 2.55770199 0.71749849 2.55770199 - 0.71749849 2.55770199 0.71749849 2.55770199 0.20367796 - 0.17678304 1.18193507 0.20367796 0.17678304 1.18193507 - 0.20367796 0.17678304 1.18193507] -E1 = -73.90511399409495 Ecoul = 19.515243265008657 -cycle= 44 E= -54.3898707290863 delta_E= -2.13e-14 |g|= 1.15e-12 |ddm|= 5.25e-13 - CPU time for cycle= 44 4.64 sec, wall time 0.71 sec -diis-norm(errvec)=1.62534e-12 -Linear dependence found in DIIS error vectors. -diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01] -HOMO (B1u) = -0.181938728054889 LUMO (Ag) = 0.150848955246732 -double occ irrep_nelec = [2, 0, 0, 0, 0, 0, 0] -single occ irrep_nelec = [0, 0, 0, 0, 1, 1, 1] - Roothaan | alpha | beta - Highest 2-occ = -0.94868917569252 | -1.1538687613046 | -0.743509590082 - Lowest 0-occ = 0.150848955246732 | 0.139303534510228 | 0.162394375982997 - 1-occ = -0.181938728054889 | -0.567555416251786 | 0.203677960140314 - 1-occ = -0.181938728054889 | -0.567555416251786 | 0.203677960140314 - 1-occ = -0.18193872805489 | -0.567555416251786 | 0.203677960140314 - Roothaan mo_energy = -[-15.63729143 -0.94868918 0.15084896 0.68435191 0.68435191 - 1.34823959 2.47016471 2.47016471 0.68435191 2.47016471 - 0.68435191 2.47016471 0.68435191 2.47016471 -0.18193873 - 0.16662253 1.10649636 -0.18193873 0.16662253 1.10649636 - -0.18193873 0.16662253 1.10649636] - alpha mo_energy = -[-15.68003218 -1.15386876 0.13930353 0.65120532 0.65120532 - 1.29440463 2.38262743 2.38262743 0.65120532 2.38262743 - 0.65120532 2.38262743 0.65120532 2.38262743 -0.56755542 - 0.15646201 1.03105766 -0.56755542 0.15646201 1.03105766 - -0.56755542 0.15646201 1.03105766] - beta mo_energy = -[-15.59455068 -0.74350959 0.16239438 0.71749849 0.71749849 - 1.40207455 2.55770199 2.55770199 0.71749849 2.55770199 - 0.71749849 2.55770199 0.71749849 2.55770199 0.20367796 - 0.17678304 1.18193507 0.20367796 0.17678304 1.18193507 - 0.20367796 0.17678304 1.18193507] -E1 = -73.90511399409692 Ecoul = 19.51524326501063 -cycle= 45 E= -54.3898707290863 delta_E= -7.11e-15 |g|= 5.84e-13 |ddm|= 4.43e-13 - CPU time for cycle= 45 4.68 sec, wall time 0.79 sec -diis-norm(errvec)=8.26427e-13 -Linear dependence found in DIIS error vectors. -diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01] -HOMO (B3u) = -0.181938728055208 LUMO (Ag) = 0.150848955246689 -double occ irrep_nelec = [2, 0, 0, 0, 0, 0, 0] -single occ irrep_nelec = [0, 0, 0, 0, 1, 1, 1] - Roothaan | alpha | beta - Highest 2-occ = -0.948689175692797 | -1.15386876130441 | -0.743509590081748 - Lowest 0-occ = 0.150848955246689 | 0.139303534510272 | 0.162394375983022 - 1-occ = -0.181938728055208 | -0.567555416251622 | 0.203677960140641 - 1-occ = -0.181938728055208 | -0.567555416251621 | 0.203677960140642 - 1-occ = -0.181938728055208 | -0.56755541625162 | 0.203677960140643 - Roothaan mo_energy = -[-15.63729143 -0.94868918 0.15084896 0.68435191 0.68435191 - 1.34823959 2.47016471 2.47016471 0.68435191 2.47016471 - 0.68435191 2.47016471 0.68435191 2.47016471 -0.18193873 - 0.16662253 1.10649636 -0.18193873 0.16662253 1.10649636 - -0.18193873 0.16662253 1.10649636] - alpha mo_energy = -[-15.68003218 -1.15386876 0.13930353 0.65120532 0.65120532 - 1.29440463 2.38262743 2.38262743 0.65120532 2.38262743 - 0.65120532 2.38262743 0.65120532 2.38262743 -0.56755542 - 0.15646201 1.03105766 -0.56755542 0.15646201 1.03105766 - -0.56755542 0.15646201 1.03105766] - beta mo_energy = -[-15.59455068 -0.74350959 0.16239438 0.71749849 0.71749849 - 1.40207455 2.55770199 2.55770199 0.71749849 2.55770199 - 0.71749849 2.55770199 0.71749849 2.55770199 0.20367796 - 0.17678304 1.18193507 0.20367796 0.17678304 1.18193507 - 0.20367796 0.17678304 1.18193507] -E1 = -73.90511399409844 Ecoul = 19.515243265012145 -cycle= 46 E= -54.3898707290863 delta_E= 0 |g|= 1.57e-13 |ddm|= 3.42e-13 - CPU time for cycle= 46 4.62 sec, wall time 0.80 sec -diis-norm(errvec)=2.20624e-13 -Linear dependence found in DIIS error vectors. -diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01] -HOMO (B3u) = -0.181938728055429 LUMO (Ag) = 0.15084895524666 -double occ irrep_nelec = [2, 0, 0, 0, 0, 0, 0] -single occ irrep_nelec = [0, 0, 0, 0, 1, 1, 1] - Roothaan | alpha | beta - Highest 2-occ = -0.948689175692991 | -1.15386876130428 | -0.743509590081554 - Lowest 0-occ = 0.15084895524666 | 0.139303534510307 | 0.16239437598304 - 1-occ = -0.181938728055429 | -0.567555416251494 | 0.203677960140888 - 1-occ = -0.181938728055429 | -0.567555416251494 | 0.203677960140888 - 1-occ = -0.181938728055429 | -0.567555416251494 | 0.203677960140888 - Roothaan mo_energy = -[-15.63729143 -0.94868918 0.15084896 0.68435191 0.68435191 - 1.34823959 2.47016471 2.47016471 0.68435191 2.47016471 - 0.68435191 2.47016471 0.68435191 2.47016471 -0.18193873 - 0.16662253 1.10649636 -0.18193873 0.16662253 1.10649636 - -0.18193873 0.16662253 1.10649636] - alpha mo_energy = -[-15.68003218 -1.15386876 0.13930353 0.65120532 0.65120532 - 1.29440463 2.38262743 2.38262743 0.65120532 2.38262743 - 0.65120532 2.38262743 0.65120532 2.38262743 -0.56755542 - 0.15646201 1.03105766 -0.56755542 0.15646201 1.03105766 - -0.56755542 0.15646201 1.03105766] - beta mo_energy = -[-15.59455068 -0.74350959 0.16239438 0.71749849 0.71749849 - 1.40207455 2.55770199 2.55770199 0.71749849 2.55770199 - 0.71749849 2.55770199 0.71749849 2.55770199 0.20367796 - 0.17678304 1.18193507 0.20367796 0.17678304 1.18193507 - 0.20367796 0.17678304 1.18193507] -E1 = -73.9051139940995 Ecoul = 19.515243265013204 -cycle= 47 E= -54.3898707290863 delta_E= 7.11e-15 |g|= 1.82e-13 |ddm|= 2.36e-13 - CPU time for cycle= 47 4.76 sec, wall time 0.80 sec -diis-norm(errvec)=2.57032e-13 -Linear dependence found in DIIS error vectors. -diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01] -HOMO (B3u) = -0.181938728055551 LUMO (Ag) = 0.150848955246643 -double occ irrep_nelec = [2, 0, 0, 0, 0, 0, 0] -single occ irrep_nelec = [0, 0, 0, 0, 1, 1, 1] - Roothaan | alpha | beta - Highest 2-occ = -0.948689175693099 | -1.15386876130418 | -0.74350959008142 - Lowest 0-occ = 0.150848955246643 | 0.139303534510325 | 0.162394375983048 - 1-occ = -0.181938728055551 | -0.567555416251406 | 0.203677960141052 - 1-occ = -0.181938728055552 | -0.567555416251406 | 0.203677960141052 - 1-occ = -0.181938728055551 | -0.567555416251406 | 0.203677960141052 - Roothaan mo_energy = -[-15.63729143 -0.94868918 0.15084896 0.68435191 0.68435191 - 1.34823959 2.47016471 2.47016471 0.68435191 2.47016471 - 0.68435191 2.47016471 0.68435191 2.47016471 -0.18193873 - 0.16662253 1.10649636 -0.18193873 0.16662253 1.10649636 - -0.18193873 0.16662253 1.10649636] - alpha mo_energy = -[-15.68003218 -1.15386876 0.13930353 0.65120532 0.65120532 - 1.29440463 2.38262743 2.38262743 0.65120532 2.38262743 - 0.65120532 2.38262743 0.65120532 2.38262743 -0.56755542 - 0.15646201 1.03105766 -0.56755542 0.15646201 1.03105766 - -0.56755542 0.15646201 1.03105766] - beta mo_energy = -[-15.59455068 -0.74350959 0.16239438 0.71749849 0.71749849 - 1.40207455 2.55770199 2.55770199 0.71749849 2.55770199 - 0.71749849 2.55770199 0.71749849 2.55770199 0.20367796 - 0.17678304 1.18193507 0.20367796 0.17678304 1.18193507 - 0.20367796 0.17678304 1.18193507] -E1 = -73.90511399410009 Ecoul = 19.51524326501379 -cycle= 48 E= -54.3898707290863 delta_E= -7.11e-15 |g|= 3.41e-13 |ddm|= 1.29e-13 - CPU time for cycle= 48 4.80 sec, wall time 0.80 sec -diis-norm(errvec)=4.81806e-13 -Linear dependence found in DIIS error vectors. -diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01] -HOMO (B3u) = -0.181938728055578 LUMO (Ag) = 0.150848955246639 -double occ irrep_nelec = [2, 0, 0, 0, 0, 0, 0] -single occ irrep_nelec = [0, 0, 0, 0, 1, 1, 1] - Roothaan | alpha | beta - Highest 2-occ = -0.948689175693125 | -1.15386876130412 | -0.743509590081348 - Lowest 0-occ = 0.150848955246639 | 0.139303534510342 | 0.162394375983059 - 1-occ = -0.181938728055578 | -0.567555416251356 | 0.203677960141134 - 1-occ = -0.181938728055578 | -0.567555416251356 | 0.203677960141134 - 1-occ = -0.181938728055578 | -0.567555416251357 | 0.203677960141133 - Roothaan mo_energy = -[-15.63729143 -0.94868918 0.15084896 0.68435191 0.68435191 - 1.34823959 2.47016471 2.47016471 0.68435191 2.47016471 - 0.68435191 2.47016471 0.68435191 2.47016471 -0.18193873 - 0.16662253 1.10649636 -0.18193873 0.16662253 1.10649636 - -0.18193873 0.16662253 1.10649636] - alpha mo_energy = -[-15.68003218 -1.15386876 0.13930353 0.65120532 0.65120532 - 1.29440463 2.38262743 2.38262743 0.65120532 2.38262743 - 0.65120532 2.38262743 0.65120532 2.38262743 -0.56755542 - 0.15646201 1.03105766 -0.56755542 0.15646201 1.03105766 - -0.56755542 0.15646201 1.03105766] - beta mo_energy = -[-15.59455068 -0.74350959 0.16239438 0.71749849 0.71749849 - 1.40207455 2.55770199 2.55770199 0.71749849 2.55770199 - 0.71749849 2.55770199 0.71749849 2.55770199 0.20367796 - 0.17678304 1.18193507 0.20367796 0.17678304 1.18193507 - 0.20367796 0.17678304 1.18193507] -E1 = -73.90511399410019 Ecoul = 19.51524326501392 -cycle= 49 E= -54.3898707290863 delta_E= 2.84e-14 |g|= 3.85e-13 |ddm|= 3.86e-14 - CPU time for cycle= 49 5.08 sec, wall time 0.94 sec -diis-norm(errvec)=5.4446e-13 -Linear dependence found in DIIS error vectors. -diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01] -HOMO (B1u) = -0.181938728055523 LUMO (Ag) = 0.150848955246647 -double occ irrep_nelec = [2, 0, 0, 0, 0, 0, 0] -single occ irrep_nelec = [0, 0, 0, 0, 1, 1, 1] - Roothaan | alpha | beta - Highest 2-occ = -0.94868917569308 | -1.15386876130411 | -0.743509590081331 - Lowest 0-occ = 0.150848955246647 | 0.139303534510342 | 0.162394375983058 - 1-occ = -0.181938728055523 | -0.567555416251345 | 0.203677960141137 - 1-occ = -0.181938728055523 | -0.567555416251346 | 0.203677960141136 - 1-occ = -0.181938728055523 | -0.567555416251346 | 0.203677960141136 - Roothaan mo_energy = -[-15.63729143 -0.94868918 0.15084896 0.68435191 0.68435191 - 1.34823959 2.47016471 2.47016471 0.68435191 2.47016471 - 0.68435191 2.47016471 0.68435191 2.47016471 -0.18193873 - 0.16662253 1.10649636 -0.18193873 0.16662253 1.10649636 - -0.18193873 0.16662253 1.10649636] - alpha mo_energy = -[-15.68003218 -1.15386876 0.13930353 0.65120532 0.65120532 - 1.29440463 2.38262743 2.38262743 0.65120532 2.38262743 - 0.65120532 2.38262743 0.65120532 2.38262743 -0.56755542 - 0.15646201 1.03105766 -0.56755542 0.15646201 1.03105766 - -0.56755542 0.15646201 1.03105766] - beta mo_energy = -[-15.59455068 -0.74350959 0.16239438 0.71749849 0.71749849 - 1.40207455 2.55770199 2.55770199 0.71749849 2.55770199 - 0.71749849 2.55770199 0.71749849 2.55770199 0.20367796 - 0.17678304 1.18193507 0.20367796 0.17678304 1.18193507 - 0.20367796 0.17678304 1.18193507] -E1 = -73.90511399409995 Ecoul = 19.51524326501366 -cycle= 50 E= -54.3898707290863 delta_E= -2.13e-14 |g|= 3.04e-13 |ddm|= 5.96e-14 - CPU time for cycle= 50 4.92 sec, wall time 0.77 sec -diis-norm(errvec)=4.3024e-13 -Linear dependence found in DIIS error vectors. -diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01] -HOMO (B1u) = -0.181938728055406 LUMO (Ag) = 0.150848955246661 -double occ irrep_nelec = [2, 0, 0, 0, 0, 0, 0] -single occ irrep_nelec = [0, 0, 0, 0, 1, 1, 1] - Roothaan | alpha | beta - Highest 2-occ = -0.948689175692982 | -1.15386876130414 | -0.743509590081367 - Lowest 0-occ = 0.150848955246661 | 0.139303534510338 | 0.162394375983056 - 1-occ = -0.181938728055406 | -0.567555416251367 | 0.203677960141076 - 1-occ = -0.181938728055406 | -0.567555416251366 | 0.203677960141076 - 1-occ = -0.181938728055406 | -0.567555416251366 | 0.203677960141076 - Roothaan mo_energy = -[-15.63729143 -0.94868918 0.15084896 0.68435191 0.68435191 - 1.34823959 2.47016471 2.47016471 0.68435191 2.47016471 - 0.68435191 2.47016471 0.68435191 2.47016471 -0.18193873 - 0.16662253 1.10649636 -0.18193873 0.16662253 1.10649636 - -0.18193873 0.16662253 1.10649636] - alpha mo_energy = -[-15.68003218 -1.15386876 0.13930353 0.65120532 0.65120532 - 1.29440463 2.38262743 2.38262743 0.65120532 2.38262743 - 0.65120532 2.38262743 0.65120532 2.38262743 -0.56755542 - 0.15646201 1.03105766 -0.56755542 0.15646201 1.03105766 - -0.56755542 0.15646201 1.03105766] - beta mo_energy = -[-15.59455068 -0.74350959 0.16239438 0.71749849 0.71749849 - 1.40207455 2.55770199 2.55770199 0.71749849 2.55770199 - 0.71749849 2.55770199 0.71749849 2.55770199 0.20367796 - 0.17678304 1.18193507 0.20367796 0.17678304 1.18193507 - 0.20367796 0.17678304 1.18193507] -E1 = -73.90511399409942 Ecoul = 19.515243265013112 -cycle= 51 E= -54.3898707290863 delta_E= -2.13e-14 |g|= 1.56e-13 |ddm|= 1.24e-13 - CPU time for cycle= 51 4.83 sec, wall time 0.80 sec -diis-norm(errvec)=2.23552e-13 -Linear dependence found in DIIS error vectors. -diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01] -HOMO (B3u) = -0.181938728055296 LUMO (Ag) = 0.150848955246676 -double occ irrep_nelec = [2, 0, 0, 0, 0, 0, 0] -single occ irrep_nelec = [0, 0, 0, 0, 1, 1, 1] - Roothaan | alpha | beta - Highest 2-occ = -0.94868917569289 | -1.15386876130419 | -0.743509590081438 - Lowest 0-occ = 0.150848955246676 | 0.139303534510326 | 0.162394375983048 - 1-occ = -0.181938728055296 | -0.56755541625141 | 0.20367796014098 - 1-occ = -0.181938728055296 | -0.567555416251409 | 0.20367796014098 - 1-occ = -0.181938728055296 | -0.56755541625141 | 0.20367796014098 - Roothaan mo_energy = -[-15.63729143 -0.94868918 0.15084896 0.68435191 0.68435191 - 1.34823959 2.47016471 2.47016471 0.68435191 2.47016471 - 0.68435191 2.47016471 0.68435191 2.47016471 -0.18193873 - 0.16662253 1.10649636 -0.18193873 0.16662253 1.10649636 - -0.18193873 0.16662253 1.10649636] - alpha mo_energy = -[-15.68003218 -1.15386876 0.13930353 0.65120532 0.65120532 - 1.29440463 2.38262743 2.38262743 0.65120532 2.38262743 - 0.65120532 2.38262743 0.65120532 2.38262743 -0.56755542 - 0.15646201 1.03105766 -0.56755542 0.15646201 1.03105766 - -0.56755542 0.15646201 1.03105766] - beta mo_energy = -[-15.59455068 -0.74350959 0.16239438 0.71749849 0.71749849 - 1.40207455 2.55770199 2.55770199 0.71749849 2.55770199 - 0.71749849 2.55770199 0.71749849 2.55770199 0.20367796 - 0.17678304 1.18193507 0.20367796 0.17678304 1.18193507 - 0.20367796 0.17678304 1.18193507] -E1 = -73.90511399409888 Ecoul = 19.515243265012586 -cycle= 52 E= -54.3898707290863 delta_E= 1.42e-14 |g|= 1.95e-14 |ddm|= 1.17e-13 - CPU time for cycle= 52 4.73 sec, wall time 0.80 sec -diis-norm(errvec)=2.78622e-14 -Linear dependence found in DIIS error vectors. -diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01] -HOMO (B2u) = -0.181938728055233 LUMO (Ag) = 0.150848955246684 -double occ irrep_nelec = [2, 0, 0, 0, 0, 0, 0] -single occ irrep_nelec = [0, 0, 0, 0, 1, 1, 1] - Roothaan | alpha | beta - Highest 2-occ = -0.948689175692836 | -1.15386876130424 | -0.743509590081506 - Lowest 0-occ = 0.150848955246684 | 0.139303534510314 | 0.162394375983041 - 1-occ = -0.181938728055233 | -0.567555416251456 | 0.203677960140895 - 1-occ = -0.181938728055233 | -0.567555416251455 | 0.203677960140894 - 1-occ = -0.181938728055233 | -0.567555416251456 | 0.203677960140894 - Roothaan mo_energy = -[-15.63729143 -0.94868918 0.15084896 0.68435191 0.68435191 - 1.34823959 2.47016471 2.47016471 0.68435191 2.47016471 - 0.68435191 2.47016471 0.68435191 2.47016471 -0.18193873 - 0.16662253 1.10649636 -0.18193873 0.16662253 1.10649636 - -0.18193873 0.16662253 1.10649636] - alpha mo_energy = -[-15.68003218 -1.15386876 0.13930353 0.65120532 0.65120532 - 1.29440463 2.38262743 2.38262743 0.65120532 2.38262743 - 0.65120532 2.38262743 0.65120532 2.38262743 -0.56755542 - 0.15646201 1.03105766 -0.56755542 0.15646201 1.03105766 - -0.56755542 0.15646201 1.03105766] - beta mo_energy = -[-15.59455068 -0.74350959 0.16239438 0.71749849 0.71749849 - 1.40207455 2.55770199 2.55770199 0.71749849 2.55770199 - 0.71749849 2.55770199 0.71749849 2.55770199 0.20367796 - 0.17678304 1.18193507 0.20367796 0.17678304 1.18193507 - 0.20367796 0.17678304 1.18193507] -E1 = -73.90511399409857 Ecoul = 19.515243265012284 -cycle= 53 E= -54.3898707290863 delta_E= 1.42e-14 |g|= 7.91e-14 |ddm|= 6.76e-14 - CPU time for cycle= 53 4.54 sec, wall time 0.79 sec -diis-norm(errvec)=1.09549e-13 -Linear dependence found in DIIS error vectors. -diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01] -HOMO (B1u) = -0.181938728055206 LUMO (Ag) = 0.150848955246687 -double occ irrep_nelec = [2, 0, 0, 0, 0, 0, 0] -single occ irrep_nelec = [0, 0, 0, 0, 1, 1, 1] - Roothaan | alpha | beta - Highest 2-occ = -0.948689175692814 | -1.15386876130427 | -0.743509590081545 - Lowest 0-occ = 0.150848955246687 | 0.139303534510307 | 0.162394375983037 - 1-occ = -0.181938728055206 | -0.567555416251477 | 0.203677960140851 - 1-occ = -0.181938728055206 | -0.567555416251478 | 0.20367796014085 - 1-occ = -0.181938728055206 | -0.567555416251478 | 0.20367796014085 - Roothaan mo_energy = -[-15.63729143 -0.94868918 0.15084896 0.68435191 0.68435191 - 1.34823959 2.47016471 2.47016471 0.68435191 2.47016471 - 0.68435191 2.47016471 0.68435191 2.47016471 -0.18193873 - 0.16662253 1.10649636 -0.18193873 0.16662253 1.10649636 - -0.18193873 0.16662253 1.10649636] - alpha mo_energy = -[-15.68003218 -1.15386876 0.13930353 0.65120532 0.65120532 - 1.29440463 2.38262743 2.38262743 0.65120532 2.38262743 - 0.65120532 2.38262743 0.65120532 2.38262743 -0.56755542 - 0.15646201 1.03105766 -0.56755542 0.15646201 1.03105766 - -0.56755542 0.15646201 1.03105766] - beta mo_energy = -[-15.59455068 -0.74350959 0.16239438 0.71749849 0.71749849 - 1.40207455 2.55770199 2.55770199 0.71749849 2.55770199 - 0.71749849 2.55770199 0.71749849 2.55770199 0.20367796 - 0.17678304 1.18193507 0.20367796 0.17678304 1.18193507 - 0.20367796 0.17678304 1.18193507] -E1 = -73.90511399409846 Ecoul = 19.515243265012167 -cycle= 54 E= -54.3898707290863 delta_E= -7.11e-15 |g|= 1.01e-13 |ddm|= 2.8e-14 - CPU time for cycle= 54 4.61 sec, wall time 0.80 sec -diis-norm(errvec)=1.42338e-13 -Linear dependence found in DIIS error vectors. -diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01] -HOMO (B1u) = -0.181938728055206 LUMO (Ag) = 0.150848955246687 -double occ irrep_nelec = [2, 0, 0, 0, 0, 0, 0] -single occ irrep_nelec = [0, 0, 0, 0, 1, 1, 1] - Roothaan | alpha | beta - Highest 2-occ = -0.948689175692815 | -1.15386876130428 | -0.743509590081561 - Lowest 0-occ = 0.150848955246687 | 0.139303534510305 | 0.162394375983036 - 1-occ = -0.181938728055206 | -0.567555416251487 | 0.203677960140834 - 1-occ = -0.181938728055206 | -0.567555416251488 | 0.203677960140833 - 1-occ = -0.181938728055206 | -0.567555416251488 | 0.203677960140834 - Roothaan mo_energy = -[-15.63729143 -0.94868918 0.15084896 0.68435191 0.68435191 - 1.34823959 2.47016471 2.47016471 0.68435191 2.47016471 - 0.68435191 2.47016471 0.68435191 2.47016471 -0.18193873 - 0.16662253 1.10649636 -0.18193873 0.16662253 1.10649636 - -0.18193873 0.16662253 1.10649636] - alpha mo_energy = -[-15.68003218 -1.15386876 0.13930353 0.65120532 0.65120532 - 1.29440463 2.38262743 2.38262743 0.65120532 2.38262743 - 0.65120532 2.38262743 0.65120532 2.38262743 -0.56755542 - 0.15646201 1.03105766 -0.56755542 0.15646201 1.03105766 - -0.56755542 0.15646201 1.03105766] - beta mo_energy = -[-15.59455068 -0.74350959 0.16239438 0.71749849 0.71749849 - 1.40207455 2.55770199 2.55770199 0.71749849 2.55770199 - 0.71749849 2.55770199 0.71749849 2.55770199 0.20367796 - 0.17678304 1.18193507 0.20367796 0.17678304 1.18193507 - 0.20367796 0.17678304 1.18193507] -E1 = -73.90511399409841 Ecoul = 19.51524326501216 -cycle= 55 E= -54.3898707290863 delta_E= 3.55e-14 |g|= 1.1e-13 |ddm|= 4e-15 - CPU time for cycle= 55 4.62 sec, wall time 0.71 sec -diis-norm(errvec)=1.54702e-13 -Linear dependence found in DIIS error vectors. -diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01] -HOMO (B1u) = -0.181938728055223 LUMO (Ag) = 0.150848955246685 -double occ irrep_nelec = [2, 0, 0, 0, 0, 0, 0] -single occ irrep_nelec = [0, 0, 0, 0, 1, 1, 1] - Roothaan | alpha | beta - Highest 2-occ = -0.948689175692829 | -1.15386876130428 | -0.743509590081562 - Lowest 0-occ = 0.150848955246685 | 0.139303534510302 | 0.162394375983034 - 1-occ = -0.181938728055223 | -0.567555416251488 | 0.203677960140837 - 1-occ = -0.181938728055223 | -0.567555416251489 | 0.203677960140836 - 1-occ = -0.181938728055223 | -0.567555416251488 | 0.203677960140837 - Roothaan mo_energy = -[-15.63729143 -0.94868918 0.15084896 0.68435191 0.68435191 - 1.34823959 2.47016471 2.47016471 0.68435191 2.47016471 - 0.68435191 2.47016471 0.68435191 2.47016471 -0.18193873 - 0.16662253 1.10649636 -0.18193873 0.16662253 1.10649636 - -0.18193873 0.16662253 1.10649636] - alpha mo_energy = -[-15.68003218 -1.15386876 0.13930353 0.65120532 0.65120532 - 1.29440463 2.38262743 2.38262743 0.65120532 2.38262743 - 0.65120532 2.38262743 0.65120532 2.38262743 -0.56755542 - 0.15646201 1.03105766 -0.56755542 0.15646201 1.03105766 - -0.56755542 0.15646201 1.03105766] - beta mo_energy = -[-15.59455068 -0.74350959 0.16239438 0.71749849 0.71749849 - 1.40207455 2.55770199 2.55770199 0.71749849 2.55770199 - 0.71749849 2.55770199 0.71749849 2.55770199 0.20367796 - 0.17678304 1.18193507 0.20367796 0.17678304 1.18193507 - 0.20367796 0.17678304 1.18193507] -E1 = -73.90511399409851 Ecoul = 19.515243265012245 -cycle= 56 E= -54.3898707290863 delta_E= -1.42e-14 |g|= 8.02e-14 |ddm|= 1.84e-14 - CPU time for cycle= 56 4.52 sec, wall time 0.96 sec -diis-norm(errvec)=1.14202e-13 -Linear dependence found in DIIS error vectors. -diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01] -HOMO (B1u) = -0.181938728055248 LUMO (Ag) = 0.15084895524668 -double occ irrep_nelec = [2, 0, 0, 0, 0, 0, 0] -single occ irrep_nelec = [0, 0, 0, 0, 1, 1, 1] - Roothaan | alpha | beta - Highest 2-occ = -0.948689175692852 | -1.15386876130427 | -0.743509590081549 - Lowest 0-occ = 0.15084895524668 | 0.139303534510305 | 0.162394375983035 - 1-occ = -0.181938728055248 | -0.567555416251482 | 0.203677960140853 - 1-occ = -0.181938728055249 | -0.567555416251482 | 0.203677960140852 - 1-occ = -0.181938728055248 | -0.567555416251482 | 0.203677960140853 - Roothaan mo_energy = -[-15.63729143 -0.94868918 0.15084896 0.68435191 0.68435191 - 1.34823959 2.47016471 2.47016471 0.68435191 2.47016471 - 0.68435191 2.47016471 0.68435191 2.47016471 -0.18193873 - 0.16662253 1.10649636 -0.18193873 0.16662253 1.10649636 - -0.18193873 0.16662253 1.10649636] - alpha mo_energy = -[-15.68003218 -1.15386876 0.13930353 0.65120532 0.65120532 - 1.29440463 2.38262743 2.38262743 0.65120532 2.38262743 - 0.65120532 2.38262743 0.65120532 2.38262743 -0.56755542 - 0.15646201 1.03105766 -0.56755542 0.15646201 1.03105766 - -0.56755542 0.15646201 1.03105766] - beta mo_energy = -[-15.59455068 -0.74350959 0.16239438 0.71749849 0.71749849 - 1.40207455 2.55770199 2.55770199 0.71749849 2.55770199 - 0.71749849 2.55770199 0.71749849 2.55770199 0.20367796 - 0.17678304 1.18193507 0.20367796 0.17678304 1.18193507 - 0.20367796 0.17678304 1.18193507] -E1 = -73.90511399409868 Ecoul = 19.515243265012366 -cycle= 57 E= -54.3898707290863 delta_E= -4.97e-14 |g|= 4.18e-14 |ddm|= 2.69e-14 - CPU time for cycle= 57 5.21 sec, wall time 0.86 sec -diis-norm(errvec)=5.80484e-14 -Linear dependence found in DIIS error vectors. -diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01] -HOMO (B1u) = -0.181938728055274 LUMO (Ag) = 0.150848955246677 -double occ irrep_nelec = [2, 0, 0, 0, 0, 0, 0] -single occ irrep_nelec = [0, 0, 0, 0, 1, 1, 1] - Roothaan | alpha | beta - Highest 2-occ = -0.948689175692874 | -1.15386876130426 | -0.743509590081535 - Lowest 0-occ = 0.150848955246677 | 0.139303534510309 | 0.162394375983037 - 1-occ = -0.181938728055274 | -0.567555416251471 | 0.203677960140876 - 1-occ = -0.181938728055274 | -0.567555416251471 | 0.203677960140876 - 1-occ = -0.181938728055274 | -0.567555416251471 | 0.203677960140876 - Roothaan mo_energy = -[-15.63729143 -0.94868918 0.15084896 0.68435191 0.68435191 - 1.34823959 2.47016471 2.47016471 0.68435191 2.47016471 - 0.68435191 2.47016471 0.68435191 2.47016471 -0.18193873 - 0.16662253 1.10649636 -0.18193873 0.16662253 1.10649636 - -0.18193873 0.16662253 1.10649636] - alpha mo_energy = -[-15.68003218 -1.15386876 0.13930353 0.65120532 0.65120532 - 1.29440463 2.38262743 2.38262743 0.65120532 2.38262743 - 0.65120532 2.38262743 0.65120532 2.38262743 -0.56755542 - 0.15646201 1.03105766 -0.56755542 0.15646201 1.03105766 - -0.56755542 0.15646201 1.03105766] - beta mo_energy = -[-15.59455068 -0.74350959 0.16239438 0.71749849 0.71749849 - 1.40207455 2.55770199 2.55770199 0.71749849 2.55770199 - 0.71749849 2.55770199 0.71749849 2.55770199 0.20367796 - 0.17678304 1.18193507 0.20367796 0.17678304 1.18193507 - 0.20367796 0.17678304 1.18193507] -E1 = -73.9051139940988 Ecoul = 19.5152432650125 -cycle= 58 E= -54.3898707290863 delta_E= 2.13e-14 |g|= 1.64e-14 |ddm|= 2.69e-14 - CPU time for cycle= 58 5.03 sec, wall time 0.87 sec -diis-norm(errvec)=2.68497e-14 -Linear dependence found in DIIS error vectors. -diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01] -HOMO (B1u) = -0.181938728055292 LUMO (Ag) = 0.150848955246674 -double occ irrep_nelec = [2, 0, 0, 0, 0, 0, 0] -single occ irrep_nelec = [0, 0, 0, 0, 1, 1, 1] - Roothaan | alpha | beta - Highest 2-occ = -0.94868917569289 | -1.15386876130425 | -0.743509590081518 - Lowest 0-occ = 0.150848955246674 | 0.139303534510314 | 0.162394375983042 - 1-occ = -0.181938728055292 | -0.56755541625146 | 0.203677960140898 - 1-occ = -0.181938728055293 | -0.567555416251459 | 0.203677960140898 - 1-occ = -0.181938728055292 | -0.567555416251458 | 0.203677960140897 - Roothaan mo_energy = -[-15.63729143 -0.94868918 0.15084896 0.68435191 0.68435191 - 1.34823959 2.47016471 2.47016471 0.68435191 2.47016471 - 0.68435191 2.47016471 0.68435191 2.47016471 -0.18193873 - 0.16662253 1.10649636 -0.18193873 0.16662253 1.10649636 - -0.18193873 0.16662253 1.10649636] - alpha mo_energy = -[-15.68003218 -1.15386876 0.13930353 0.65120532 0.65120532 - 1.29440463 2.38262743 2.38262743 0.65120532 2.38262743 - 0.65120532 2.38262743 0.65120532 2.38262743 -0.56755542 - 0.15646201 1.03105766 -0.56755542 0.15646201 1.03105766 - -0.56755542 0.15646201 1.03105766] - beta mo_energy = -[-15.59455068 -0.74350959 0.16239438 0.71749849 0.71749849 - 1.40207455 2.55770199 2.55770199 0.71749849 2.55770199 - 0.71749849 2.55770199 0.71749849 2.55770199 0.20367796 - 0.17678304 1.18193507 0.20367796 0.17678304 1.18193507 - 0.20367796 0.17678304 1.18193507] -E1 = -73.90511399409885 Ecoul = 19.515243265012572 -cycle= 59 E= -54.3898707290863 delta_E= 1.42e-14 |g|= 1.49e-14 |ddm|= 2.04e-14 - CPU time for cycle= 59 4.96 sec, wall time 0.81 sec -diis-norm(errvec)=2.32967e-14 -Linear dependence found in DIIS error vectors. -diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01] -HOMO (B1u) = -0.181938728055301 LUMO (Ag) = 0.150848955246674 -double occ irrep_nelec = [2, 0, 0, 0, 0, 0, 0] -single occ irrep_nelec = [0, 0, 0, 0, 1, 1, 1] - Roothaan | alpha | beta - Highest 2-occ = -0.948689175692897 | -1.15386876130424 | -0.743509590081509 - Lowest 0-occ = 0.150848955246674 | 0.139303534510313 | 0.162394375983041 - 1-occ = -0.181938728055301 | -0.567555416251454 | 0.203677960140909 - 1-occ = -0.181938728055302 | -0.567555416251454 | 0.20367796014091 - 1-occ = -0.181938728055301 | -0.567555416251454 | 0.203677960140908 - Roothaan mo_energy = -[-15.63729143 -0.94868918 0.15084896 0.68435191 0.68435191 - 1.34823959 2.47016471 2.47016471 0.68435191 2.47016471 - 0.68435191 2.47016471 0.68435191 2.47016471 -0.18193873 - 0.16662253 1.10649636 -0.18193873 0.16662253 1.10649636 - -0.18193873 0.16662253 1.10649636] - alpha mo_energy = -[-15.68003218 -1.15386876 0.13930353 0.65120532 0.65120532 - 1.29440463 2.38262743 2.38262743 0.65120532 2.38262743 - 0.65120532 2.38262743 0.65120532 2.38262743 -0.56755542 - 0.15646201 1.03105766 -0.56755542 0.15646201 1.03105766 - -0.56755542 0.15646201 1.03105766] - beta mo_energy = -[-15.59455068 -0.74350959 0.16239438 0.71749849 0.71749849 - 1.40207455 2.55770199 2.55770199 0.71749849 2.55770199 - 0.71749849 2.55770199 0.71749849 2.55770199 0.20367796 - 0.17678304 1.18193507 0.20367796 0.17678304 1.18193507 - 0.20367796 0.17678304 1.18193507] -E1 = -73.90511399409894 Ecoul = 19.515243265012614 -cycle= 60 E= -54.3898707290863 delta_E= -4.26e-14 |g|= 2.94e-14 |ddm|= 9.14e-15 - CPU time for cycle= 60 4.62 sec, wall time 0.79 sec -diis-norm(errvec)=4.4237e-14 -Linear dependence found in DIIS error vectors. -diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01] -HOMO (B1u) = -0.181938728055301 LUMO (Ag) = 0.150848955246674 -double occ irrep_nelec = [2, 0, 0, 0, 0, 0, 0] -single occ irrep_nelec = [0, 0, 0, 0, 1, 1, 1] - Roothaan | alpha | beta - Highest 2-occ = -0.948689175692897 | -1.15386876130424 | -0.743509590081503 - Lowest 0-occ = 0.150848955246674 | 0.139303534510313 | 0.162394375983041 - 1-occ = -0.181938728055301 | -0.567555416251451 | 0.203677960140913 - 1-occ = -0.181938728055301 | -0.567555416251452 | 0.203677960140914 - 1-occ = -0.181938728055301 | -0.567555416251451 | 0.203677960140913 - Roothaan mo_energy = -[-15.63729143 -0.94868918 0.15084896 0.68435191 0.68435191 - 1.34823959 2.47016471 2.47016471 0.68435191 2.47016471 - 0.68435191 2.47016471 0.68435191 2.47016471 -0.18193873 - 0.16662253 1.10649636 -0.18193873 0.16662253 1.10649636 - -0.18193873 0.16662253 1.10649636] - alpha mo_energy = -[-15.68003218 -1.15386876 0.13930353 0.65120532 0.65120532 - 1.29440463 2.38262743 2.38262743 0.65120532 2.38262743 - 0.65120532 2.38262743 0.65120532 2.38262743 -0.56755542 - 0.15646201 1.03105766 -0.56755542 0.15646201 1.03105766 - -0.56755542 0.15646201 1.03105766] - beta mo_energy = -[-15.59455068 -0.74350959 0.16239438 0.71749849 0.71749849 - 1.40207455 2.55770199 2.55770199 0.71749849 2.55770199 - 0.71749849 2.55770199 0.71749849 2.55770199 0.20367796 - 0.17678304 1.18193507 0.20367796 0.17678304 1.18193507 - 0.20367796 0.17678304 1.18193507] -E1 = -73.90511399409894 Ecoul = 19.515243265012618 -cycle= 61 E= -54.3898707290863 delta_E= 0 |g|= 3.05e-14 |ddm|= 1.86e-15 - CPU time for cycle= 61 4.76 sec, wall time 0.72 sec -diis-norm(errvec)=4.93072e-14 -Linear dependence found in DIIS error vectors. -diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01] -HOMO (B1u) = -0.181938728055295 LUMO (Ag) = 0.150848955246675 -double occ irrep_nelec = [2, 0, 0, 0, 0, 0, 0] -single occ irrep_nelec = [0, 0, 0, 0, 1, 1, 1] - Roothaan | alpha | beta - Highest 2-occ = -0.948689175692892 | -1.15386876130423 | -0.743509590081502 - Lowest 0-occ = 0.150848955246675 | 0.139303534510316 | 0.162394375983043 - 1-occ = -0.181938728055295 | -0.567555416251449 | 0.203677960140913 - 1-occ = -0.181938728055296 | -0.56755541625145 | 0.203677960140913 - 1-occ = -0.181938728055296 | -0.56755541625145 | 0.203677960140912 - Roothaan mo_energy = -[-15.63729143 -0.94868918 0.15084896 0.68435191 0.68435191 - 1.34823959 2.47016471 2.47016471 0.68435191 2.47016471 - 0.68435191 2.47016471 0.68435191 2.47016471 -0.18193873 - 0.16662253 1.10649636 -0.18193873 0.16662253 1.10649636 - -0.18193873 0.16662253 1.10649636] - alpha mo_energy = -[-15.68003218 -1.15386876 0.13930353 0.65120532 0.65120532 - 1.29440463 2.38262743 2.38262743 0.65120532 2.38262743 - 0.65120532 2.38262743 0.65120532 2.38262743 -0.56755542 - 0.15646201 1.03105766 -0.56755542 0.15646201 1.03105766 - -0.56755542 0.15646201 1.03105766] - beta mo_energy = -[-15.59455068 -0.74350959 0.16239438 0.71749849 0.71749849 - 1.40207455 2.55770199 2.55770199 0.71749849 2.55770199 - 0.71749849 2.55770199 0.71749849 2.55770199 0.20367796 - 0.17678304 1.18193507 0.20367796 0.17678304 1.18193507 - 0.20367796 0.17678304 1.18193507] -E1 = -73.90511399409887 Ecoul = 19.51524326501259 -cycle= 62 E= -54.3898707290863 delta_E= 4.26e-14 |g|= 1.63e-14 |ddm|= 5.83e-15 - CPU time for cycle= 62 4.84 sec, wall time 0.88 sec -diis-norm(errvec)=2.9178e-14 -Linear dependence found in DIIS error vectors. -diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01] -HOMO (B1u) = -0.181938728055289 LUMO (Ag) = 0.150848955246675 -double occ irrep_nelec = [2, 0, 0, 0, 0, 0, 0] -single occ irrep_nelec = [0, 0, 0, 0, 1, 1, 1] - Roothaan | alpha | beta - Highest 2-occ = -0.948689175692887 | -1.15386876130424 | -0.743509590081506 - Lowest 0-occ = 0.150848955246675 | 0.139303534510315 | 0.162394375983043 - 1-occ = -0.181938728055289 | -0.567555416251452 | 0.203677960140908 - 1-occ = -0.181938728055289 | -0.567555416251453 | 0.203677960140908 - 1-occ = -0.181938728055289 | -0.567555416251453 | 0.203677960140908 - Roothaan mo_energy = -[-15.63729143 -0.94868918 0.15084896 0.68435191 0.68435191 - 1.34823959 2.47016471 2.47016471 0.68435191 2.47016471 - 0.68435191 2.47016471 0.68435191 2.47016471 -0.18193873 - 0.16662253 1.10649636 -0.18193873 0.16662253 1.10649636 - -0.18193873 0.16662253 1.10649636] - alpha mo_energy = -[-15.68003218 -1.15386876 0.13930353 0.65120532 0.65120532 - 1.29440463 2.38262743 2.38262743 0.65120532 2.38262743 - 0.65120532 2.38262743 0.65120532 2.38262743 -0.56755542 - 0.15646201 1.03105766 -0.56755542 0.15646201 1.03105766 - -0.56755542 0.15646201 1.03105766] - beta mo_energy = -[-15.59455068 -0.74350959 0.16239438 0.71749849 0.71749849 - 1.40207455 2.55770199 2.55770199 0.71749849 2.55770199 - 0.71749849 2.55770199 0.71749849 2.55770199 0.20367796 - 0.17678304 1.18193507 0.20367796 0.17678304 1.18193507 - 0.20367796 0.17678304 1.18193507] -E1 = -73.90511399409888 Ecoul = 19.515243265012565 -cycle= 63 E= -54.3898707290863 delta_E= -3.55e-14 |g|= 1e-14 |ddm|= 7.44e-15 - CPU time for cycle= 63 5.17 sec, wall time 0.81 sec -diis-norm(errvec)=1.74898e-14 -Linear dependence found in DIIS error vectors. -diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01] -HOMO (B1u) = -0.181938728055282 LUMO (Ag) = 0.150848955246677 -double occ irrep_nelec = [2, 0, 0, 0, 0, 0, 0] -single occ irrep_nelec = [0, 0, 0, 0, 1, 1, 1] - Roothaan | alpha | beta - Highest 2-occ = -0.948689175692881 | -1.15386876130424 | -0.74350959008151 - Lowest 0-occ = 0.150848955246677 | 0.139303534510315 | 0.162394375983043 - 1-occ = -0.181938728055282 | -0.567555416251455 | 0.203677960140903 - 1-occ = -0.181938728055282 | -0.567555416251455 | 0.203677960140903 - 1-occ = -0.181938728055282 | -0.567555416251455 | 0.203677960140903 - Roothaan mo_energy = -[-15.63729143 -0.94868918 0.15084896 0.68435191 0.68435191 - 1.34823959 2.47016471 2.47016471 0.68435191 2.47016471 - 0.68435191 2.47016471 0.68435191 2.47016471 -0.18193873 - 0.16662253 1.10649636 -0.18193873 0.16662253 1.10649636 - -0.18193873 0.16662253 1.10649636] - alpha mo_energy = -[-15.68003218 -1.15386876 0.13930353 0.65120532 0.65120532 - 1.29440463 2.38262743 2.38262743 0.65120532 2.38262743 - 0.65120532 2.38262743 0.65120532 2.38262743 -0.56755542 - 0.15646201 1.03105766 -0.56755542 0.15646201 1.03105766 - -0.56755542 0.15646201 1.03105766] - beta mo_energy = -[-15.59455068 -0.74350959 0.16239438 0.71749849 0.71749849 - 1.40207455 2.55770199 2.55770199 0.71749849 2.55770199 - 0.71749849 2.55770199 0.71749849 2.55770199 0.20367796 - 0.17678304 1.18193507 0.20367796 0.17678304 1.18193507 - 0.20367796 0.17678304 1.18193507] -E1 = -73.90511399409883 Ecoul = 19.51524326501254 -cycle= 64 E= -54.3898707290863 delta_E= 3.55e-14 |g|= 9.38e-15 |ddm|= 7.08e-15 - CPU time for cycle= 64 4.68 sec, wall time 0.80 sec -diis-norm(errvec)=1.75112e-14 -Linear dependence found in DIIS error vectors. -diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01] -HOMO (B1u) = -0.181938728055277 LUMO (Ag) = 0.150848955246677 -double occ irrep_nelec = [2, 0, 0, 0, 0, 0, 0] -single occ irrep_nelec = [0, 0, 0, 0, 1, 1, 1] - Roothaan | alpha | beta - Highest 2-occ = -0.948689175692877 | -1.15386876130424 | -0.743509590081513 - Lowest 0-occ = 0.150848955246677 | 0.139303534510312 | 0.162394375983041 - 1-occ = -0.181938728055277 | -0.567555416251456 | 0.203677960140899 - 1-occ = -0.181938728055277 | -0.567555416251457 | 0.203677960140899 - 1-occ = -0.181938728055277 | -0.567555416251456 | 0.203677960140898 - Roothaan mo_energy = -[-15.63729143 -0.94868918 0.15084896 0.68435191 0.68435191 - 1.34823959 2.47016471 2.47016471 0.68435191 2.47016471 - 0.68435191 2.47016471 0.68435191 2.47016471 -0.18193873 - 0.16662253 1.10649636 -0.18193873 0.16662253 1.10649636 - -0.18193873 0.16662253 1.10649636] - alpha mo_energy = -[-15.68003218 -1.15386876 0.13930353 0.65120532 0.65120532 - 1.29440463 2.38262743 2.38262743 0.65120532 2.38262743 - 0.65120532 2.38262743 0.65120532 2.38262743 -0.56755542 - 0.15646201 1.03105766 -0.56755542 0.15646201 1.03105766 - -0.56755542 0.15646201 1.03105766] - beta mo_energy = -[-15.59455068 -0.74350959 0.16239438 0.71749849 0.71749849 - 1.40207455 2.55770199 2.55770199 0.71749849 2.55770199 - 0.71749849 2.55770199 0.71749849 2.55770199 0.20367796 - 0.17678304 1.18193507 0.20367796 0.17678304 1.18193507 - 0.20367796 0.17678304 1.18193507] -E1 = -73.9051139940988 Ecoul = 19.515243265012508 -cycle= 65 E= -54.3898707290863 delta_E= -7.11e-15 |g|= 1.08e-14 |ddm|= 5e-15 - CPU time for cycle= 65 4.88 sec, wall time 0.80 sec -diis-norm(errvec)=2.91766e-14 -Linear dependence found in DIIS error vectors. -diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01] -HOMO (B1u) = -0.181938728055275 LUMO (Ag) = 0.150848955246678 -double occ irrep_nelec = [2, 0, 0, 0, 0, 0, 0] -single occ irrep_nelec = [0, 0, 0, 0, 1, 1, 1] - Roothaan | alpha | beta - Highest 2-occ = -0.948689175692876 | -1.15386876130425 | -0.743509590081517 - Lowest 0-occ = 0.150848955246678 | 0.139303534510311 | 0.162394375983039 - 1-occ = -0.181938728055275 | -0.567555416251459 | 0.203677960140894 - 1-occ = -0.181938728055275 | -0.567555416251458 | 0.203677960140895 - 1-occ = -0.181938728055275 | -0.567555416251458 | 0.203677960140895 - Roothaan mo_energy = -[-15.63729143 -0.94868918 0.15084896 0.68435191 0.68435191 - 1.34823959 2.47016471 2.47016471 0.68435191 2.47016471 - 0.68435191 2.47016471 0.68435191 2.47016471 -0.18193873 - 0.16662253 1.10649636 -0.18193873 0.16662253 1.10649636 - -0.18193873 0.16662253 1.10649636] - alpha mo_energy = -[-15.68003218 -1.15386876 0.13930353 0.65120532 0.65120532 - 1.29440463 2.38262743 2.38262743 0.65120532 2.38262743 - 0.65120532 2.38262743 0.65120532 2.38262743 -0.56755542 - 0.15646201 1.03105766 -0.56755542 0.15646201 1.03105766 - -0.56755542 0.15646201 1.03105766] - beta mo_energy = -[-15.59455068 -0.74350959 0.16239438 0.71749849 0.71749849 - 1.40207455 2.55770199 2.55770199 0.71749849 2.55770199 - 0.71749849 2.55770199 0.71749849 2.55770199 0.20367796 - 0.17678304 1.18193507 0.20367796 0.17678304 1.18193507 - 0.20367796 0.17678304 1.18193507] -E1 = -73.9051139940988 Ecoul = 19.5152432650125 -cycle= 66 E= -54.3898707290863 delta_E= -7.11e-15 |g|= 6.14e-15 |ddm|= 2.66e-15 - CPU time for cycle= 66 4.61 sec, wall time 0.80 sec -diis-norm(errvec)=1.11338e-14 -Linear dependence found in DIIS error vectors. -diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01] -HOMO (B2u) = -0.181938728055275 LUMO (Ag) = 0.150848955246677 -double occ irrep_nelec = [2, 0, 0, 0, 0, 0, 0] -single occ irrep_nelec = [0, 0, 0, 0, 1, 1, 1] - Roothaan | alpha | beta - Highest 2-occ = -0.948689175692875 | -1.15386876130425 | -0.743509590081518 - Lowest 0-occ = 0.150848955246677 | 0.139303534510313 | 0.162394375983041 - 1-occ = -0.181938728055275 | -0.567555416251459 | 0.203677960140893 - 1-occ = -0.181938728055275 | -0.567555416251459 | 0.203677960140894 - 1-occ = -0.181938728055275 | -0.567555416251458 | 0.203677960140894 - Roothaan mo_energy = -[-15.63729143 -0.94868918 0.15084896 0.68435191 0.68435191 - 1.34823959 2.47016471 2.47016471 0.68435191 2.47016471 - 0.68435191 2.47016471 0.68435191 2.47016471 -0.18193873 - 0.16662253 1.10649636 -0.18193873 0.16662253 1.10649636 - -0.18193873 0.16662253 1.10649636] - alpha mo_energy = -[-15.68003218 -1.15386876 0.13930353 0.65120532 0.65120532 - 1.29440463 2.38262743 2.38262743 0.65120532 2.38262743 - 0.65120532 2.38262743 0.65120532 2.38262743 -0.56755542 - 0.15646201 1.03105766 -0.56755542 0.15646201 1.03105766 - -0.56755542 0.15646201 1.03105766] - beta mo_energy = -[-15.59455068 -0.74350959 0.16239438 0.71749849 0.71749849 - 1.40207455 2.55770199 2.55770199 0.71749849 2.55770199 - 0.71749849 2.55770199 0.71749849 2.55770199 0.20367796 - 0.17678304 1.18193507 0.20367796 0.17678304 1.18193507 - 0.20367796 0.17678304 1.18193507] -E1 = -73.90511399409883 Ecoul = 19.51524326501251 -cycle= 67 E= -54.3898707290863 delta_E= -1.42e-14 |g|= 7.29e-15 |ddm|= 1.44e-15 - CPU time for cycle= 67 4.80 sec, wall time 0.80 sec -diis-norm(errvec)=1.68213e-14 -Linear dependence found in DIIS error vectors. -diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01] -HOMO (B2u) = -0.181938728055276 LUMO (Ag) = 0.150848955246678 -double occ irrep_nelec = [2, 0, 0, 0, 0, 0, 0] -single occ irrep_nelec = [0, 0, 0, 0, 1, 1, 1] - Roothaan | alpha | beta - Highest 2-occ = -0.948689175692876 | -1.15386876130425 | -0.743509590081518 - Lowest 0-occ = 0.150848955246678 | 0.139303534510315 | 0.162394375983042 - 1-occ = -0.181938728055276 | -0.567555416251458 | 0.203677960140895 - 1-occ = -0.181938728055276 | -0.567555416251457 | 0.203677960140896 - 1-occ = -0.181938728055276 | -0.567555416251458 | 0.203677960140895 - Roothaan mo_energy = -[-15.63729143 -0.94868918 0.15084896 0.68435191 0.68435191 - 1.34823959 2.47016471 2.47016471 0.68435191 2.47016471 - 0.68435191 2.47016471 0.68435191 2.47016471 -0.18193873 - 0.16662253 1.10649636 -0.18193873 0.16662253 1.10649636 - -0.18193873 0.16662253 1.10649636] - alpha mo_energy = -[-15.68003218 -1.15386876 0.13930353 0.65120532 0.65120532 - 1.29440463 2.38262743 2.38262743 0.65120532 2.38262743 - 0.65120532 2.38262743 0.65120532 2.38262743 -0.56755542 - 0.15646201 1.03105766 -0.56755542 0.15646201 1.03105766 - -0.56755542 0.15646201 1.03105766] - beta mo_energy = -[-15.59455068 -0.74350959 0.16239438 0.71749849 0.71749849 - 1.40207455 2.55770199 2.55770199 0.71749849 2.55770199 - 0.71749849 2.55770199 0.71749849 2.55770199 0.20367796 - 0.17678304 1.18193507 0.20367796 0.17678304 1.18193507 - 0.20367796 0.17678304 1.18193507] -E1 = -73.9051139940988 Ecoul = 19.515243265012508 -cycle= 68 E= -54.3898707290863 delta_E= 2.13e-14 |g|= 1.03e-14 |ddm|= 4.44e-15 - CPU time for cycle= 68 4.69 sec, wall time 0.80 sec -diis-norm(errvec)=9.6461e-15 -Linear dependence found in DIIS error vectors. -diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01] -HOMO (B3u) = -0.181938728055278 LUMO (Ag) = 0.150848955246677 -double occ irrep_nelec = [2, 0, 0, 0, 0, 0, 0] -single occ irrep_nelec = [0, 0, 0, 0, 1, 1, 1] - Roothaan | alpha | beta - Highest 2-occ = -0.948689175692877 | -1.15386876130425 | -0.743509590081517 - Lowest 0-occ = 0.150848955246677 | 0.139303534510313 | 0.162394375983041 - 1-occ = -0.181938728055278 | -0.567555416251458 | 0.203677960140895 - 1-occ = -0.181938728055278 | -0.567555416251459 | 0.203677960140894 - 1-occ = -0.181938728055278 | -0.567555416251458 | 0.203677960140895 - Roothaan mo_energy = -[-15.63729143 -0.94868918 0.15084896 0.68435191 0.68435191 - 1.34823959 2.47016471 2.47016471 0.68435191 2.47016471 - 0.68435191 2.47016471 0.68435191 2.47016471 -0.18193873 - 0.16662253 1.10649636 -0.18193873 0.16662253 1.10649636 - -0.18193873 0.16662253 1.10649636] - alpha mo_energy = -[-15.68003218 -1.15386876 0.13930353 0.65120532 0.65120532 - 1.29440463 2.38262743 2.38262743 0.65120532 2.38262743 - 0.65120532 2.38262743 0.65120532 2.38262743 -0.56755542 - 0.15646201 1.03105766 -0.56755542 0.15646201 1.03105766 - -0.56755542 0.15646201 1.03105766] - beta mo_energy = -[-15.59455068 -0.74350959 0.16239438 0.71749849 0.71749849 - 1.40207455 2.55770199 2.55770199 0.71749849 2.55770199 - 0.71749849 2.55770199 0.71749849 2.55770199 0.20367796 - 0.17678304 1.18193507 0.20367796 0.17678304 1.18193507 - 0.20367796 0.17678304 1.18193507] -E1 = -73.90511399409884 Ecoul = 19.515243265012515 -cycle= 69 E= -54.3898707290863 delta_E= -3.55e-14 |g|= 2.21e-14 |ddm|= 3.3e-15 - CPU time for cycle= 69 4.58 sec, wall time 0.71 sec -diis-norm(errvec)=2.53685e-14 -Linear dependence found in DIIS error vectors. -diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01] -HOMO (B3u) = -0.181938728055279 LUMO (Ag) = 0.150848955246677 -double occ irrep_nelec = [2, 0, 0, 0, 0, 0, 0] -single occ irrep_nelec = [0, 0, 0, 0, 1, 1, 1] - Roothaan | alpha | beta - Highest 2-occ = -0.948689175692879 | -1.15386876130425 | -0.743509590081516 - Lowest 0-occ = 0.150848955246677 | 0.139303534510312 | 0.162394375983041 - 1-occ = -0.181938728055279 | -0.567555416251459 | 0.203677960140895 - 1-occ = -0.181938728055279 | -0.567555416251459 | 0.203677960140895 - 1-occ = -0.181938728055279 | -0.567555416251458 | 0.203677960140896 - Roothaan mo_energy = -[-15.63729143 -0.94868918 0.15084896 0.68435191 0.68435191 - 1.34823959 2.47016471 2.47016471 0.68435191 2.47016471 - 0.68435191 2.47016471 0.68435191 2.47016471 -0.18193873 - 0.16662253 1.10649636 -0.18193873 0.16662253 1.10649636 - -0.18193873 0.16662253 1.10649636] - alpha mo_energy = -[-15.68003218 -1.15386876 0.13930353 0.65120532 0.65120532 - 1.29440463 2.38262743 2.38262743 0.65120532 2.38262743 - 0.65120532 2.38262743 0.65120532 2.38262743 -0.56755542 - 0.15646201 1.03105766 -0.56755542 0.15646201 1.03105766 - -0.56755542 0.15646201 1.03105766] - beta mo_energy = -[-15.59455068 -0.74350959 0.16239438 0.71749849 0.71749849 - 1.40207455 2.55770199 2.55770199 0.71749849 2.55770199 - 0.71749849 2.55770199 0.71749849 2.55770199 0.20367796 - 0.17678304 1.18193507 0.20367796 0.17678304 1.18193507 - 0.20367796 0.17678304 1.18193507] -E1 = -73.90511399409883 Ecoul = 19.515243265012536 -cycle= 70 E= -54.3898707290863 delta_E= 3.55e-14 |g|= 4.64e-15 |ddm|= 6.66e-15 - CPU time for cycle= 70 4.77 sec, wall time 0.80 sec -diis-norm(errvec)=1.02469e-14 -Linear dependence found in DIIS error vectors. -diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01] -HOMO (B3u) = -0.18193872805528 LUMO (Ag) = 0.150848955246677 -double occ irrep_nelec = [2, 0, 0, 0, 0, 0, 0] -single occ irrep_nelec = [0, 0, 0, 0, 1, 1, 1] - Roothaan | alpha | beta - Highest 2-occ = -0.948689175692879 | -1.15386876130424 | -0.743509590081513 - Lowest 0-occ = 0.150848955246677 | 0.139303534510314 | 0.162394375983042 - 1-occ = -0.18193872805528 | -0.567555416251456 | 0.203677960140897 - 1-occ = -0.18193872805528 | -0.567555416251457 | 0.203677960140897 - 1-occ = -0.18193872805528 | -0.567555416251457 | 0.203677960140898 - Roothaan mo_energy = -[-15.63729143 -0.94868918 0.15084896 0.68435191 0.68435191 - 1.34823959 2.47016471 2.47016471 0.68435191 2.47016471 - 0.68435191 2.47016471 0.68435191 2.47016471 -0.18193873 - 0.16662253 1.10649636 -0.18193873 0.16662253 1.10649636 - -0.18193873 0.16662253 1.10649636] - alpha mo_energy = -[-15.68003218 -1.15386876 0.13930353 0.65120532 0.65120532 - 1.29440463 2.38262743 2.38262743 0.65120532 2.38262743 - 0.65120532 2.38262743 0.65120532 2.38262743 -0.56755542 - 0.15646201 1.03105766 -0.56755542 0.15646201 1.03105766 - -0.56755542 0.15646201 1.03105766] - beta mo_energy = -[-15.59455068 -0.74350959 0.16239438 0.71749849 0.71749849 - 1.40207455 2.55770199 2.55770199 0.71749849 2.55770199 - 0.71749849 2.55770199 0.71749849 2.55770199 0.20367796 - 0.17678304 1.18193507 0.20367796 0.17678304 1.18193507 - 0.20367796 0.17678304 1.18193507] -E1 = -73.9051139940988 Ecoul = 19.51524326501252 -cycle= 71 E= -54.3898707290863 delta_E= 7.11e-15 |g|= 8.46e-15 |ddm|= 1.14e-15 - CPU time for cycle= 71 4.78 sec, wall time 0.80 sec -diis-norm(errvec)=1.08403e-14 -Linear dependence found in DIIS error vectors. -diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01] -HOMO (B3u) = -0.181938728055281 LUMO (Ag) = 0.150848955246677 -double occ irrep_nelec = [2, 0, 0, 0, 0, 0, 0] -single occ irrep_nelec = [0, 0, 0, 0, 1, 1, 1] - Roothaan | alpha | beta - Highest 2-occ = -0.948689175692881 | -1.15386876130424 | -0.743509590081516 - Lowest 0-occ = 0.150848955246677 | 0.139303534510312 | 0.16239437598304 - 1-occ = -0.181938728055281 | -0.567555416251459 | 0.203677960140896 - 1-occ = -0.181938728055281 | -0.56755541625146 | 0.203677960140896 - 1-occ = -0.181938728055281 | -0.567555416251459 | 0.203677960140897 - Roothaan mo_energy = -[-15.63729143 -0.94868918 0.15084896 0.68435191 0.68435191 - 1.34823959 2.47016471 2.47016471 0.68435191 2.47016471 - 0.68435191 2.47016471 0.68435191 2.47016471 -0.18193873 - 0.16662253 1.10649636 -0.18193873 0.16662253 1.10649636 - -0.18193873 0.16662253 1.10649636] - alpha mo_energy = -[-15.68003218 -1.15386876 0.13930353 0.65120532 0.65120532 - 1.29440463 2.38262743 2.38262743 0.65120532 2.38262743 - 0.65120532 2.38262743 0.65120532 2.38262743 -0.56755542 - 0.15646201 1.03105766 -0.56755542 0.15646201 1.03105766 - -0.56755542 0.15646201 1.03105766] - beta mo_energy = -[-15.59455068 -0.74350959 0.16239438 0.71749849 0.71749849 - 1.40207455 2.55770199 2.55770199 0.71749849 2.55770199 - 0.71749849 2.55770199 0.71749849 2.55770199 0.20367796 - 0.17678304 1.18193507 0.20367796 0.17678304 1.18193507 - 0.20367796 0.17678304 1.18193507] -E1 = -73.90511399409881 Ecoul = 19.51524326501253 -cycle= 72 E= -54.3898707290863 delta_E= 0 |g|= 1.2e-14 |ddm|= 4.88e-15 - CPU time for cycle= 72 4.92 sec, wall time 0.81 sec -diis-norm(errvec)=1.13479e-14 -Linear dependence found in DIIS error vectors. -diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01] -HOMO (B3u) = -0.181938728055281 LUMO (Ag) = 0.150848955246677 -double occ irrep_nelec = [2, 0, 0, 0, 0, 0, 0] -single occ irrep_nelec = [0, 0, 0, 0, 1, 1, 1] - Roothaan | alpha | beta - Highest 2-occ = -0.948689175692881 | -1.15386876130425 | -0.743509590081515 - Lowest 0-occ = 0.150848955246677 | 0.139303534510311 | 0.162394375983039 - 1-occ = -0.181938728055282 | -0.567555416251457 | 0.203677960140898 - 1-occ = -0.181938728055281 | -0.567555416251457 | 0.203677960140898 - 1-occ = -0.181938728055281 | -0.567555416251456 | 0.203677960140899 - Roothaan mo_energy = -[-15.63729143 -0.94868918 0.15084896 0.68435191 0.68435191 - 1.34823959 2.47016471 2.47016471 0.68435191 2.47016471 - 0.68435191 2.47016471 0.68435191 2.47016471 -0.18193873 - 0.16662253 1.10649636 -0.18193873 0.16662253 1.10649636 - -0.18193873 0.16662253 1.10649636] - alpha mo_energy = -[-15.68003218 -1.15386876 0.13930353 0.65120532 0.65120532 - 1.29440463 2.38262743 2.38262743 0.65120532 2.38262743 - 0.65120532 2.38262743 0.65120532 2.38262743 -0.56755542 - 0.15646201 1.03105766 -0.56755542 0.15646201 1.03105766 - -0.56755542 0.15646201 1.03105766] - beta mo_energy = -[-15.59455068 -0.74350959 0.16239438 0.71749849 0.71749849 - 1.40207455 2.55770199 2.55770199 0.71749849 2.55770199 - 0.71749849 2.55770199 0.71749849 2.55770199 0.20367796 - 0.17678304 1.18193507 0.20367796 0.17678304 1.18193507 - 0.20367796 0.17678304 1.18193507] -E1 = -73.90511399409883 Ecoul = 19.515243265012522 -cycle= 73 E= -54.3898707290863 delta_E= -2.13e-14 |g|= 6.71e-15 |ddm|= 1.33e-15 - CPU time for cycle= 73 4.69 sec, wall time 0.80 sec -diis-norm(errvec)=4.59959e-15 -Linear dependence found in DIIS error vectors. -diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01] -HOMO (B3u) = -0.181938728055281 LUMO (Ag) = 0.150848955246677 -double occ irrep_nelec = [2, 0, 0, 0, 0, 0, 0] -single occ irrep_nelec = [0, 0, 0, 0, 1, 1, 1] - Roothaan | alpha | beta - Highest 2-occ = -0.94868917569288 | -1.15386876130425 | -0.743509590081515 - Lowest 0-occ = 0.150848955246677 | 0.139303534510312 | 0.16239437598304 - 1-occ = -0.181938728055281 | -0.567555416251459 | 0.203677960140898 - 1-occ = -0.181938728055281 | -0.567555416251456 | 0.203677960140898 - 1-occ = -0.181938728055281 | -0.567555416251456 | 0.203677960140898 - Roothaan mo_energy = -[-15.63729143 -0.94868918 0.15084896 0.68435191 0.68435191 - 1.34823959 2.47016471 2.47016471 0.68435191 2.47016471 - 0.68435191 2.47016471 0.68435191 2.47016471 -0.18193873 - 0.16662253 1.10649636 -0.18193873 0.16662253 1.10649636 - -0.18193873 0.16662253 1.10649636] - alpha mo_energy = -[-15.68003218 -1.15386876 0.13930353 0.65120532 0.65120532 - 1.29440463 2.38262743 2.38262743 0.65120532 2.38262743 - 0.65120532 2.38262743 0.65120532 2.38262743 -0.56755542 - 0.15646201 1.03105766 -0.56755542 0.15646201 1.03105766 - -0.56755542 0.15646201 1.03105766] - beta mo_energy = -[-15.59455068 -0.74350959 0.16239438 0.71749849 0.71749849 - 1.40207455 2.55770199 2.55770199 0.71749849 2.55770199 - 0.71749849 2.55770199 0.71749849 2.55770199 0.20367796 - 0.17678304 1.18193507 0.20367796 0.17678304 1.18193507 - 0.20367796 0.17678304 1.18193507] -E1 = -73.90511399409881 Ecoul = 19.515243265012526 -cycle= 74 E= -54.3898707290863 delta_E= 2.13e-14 |g|= 9.59e-15 |ddm|= 1.78e-15 - CPU time for cycle= 74 4.58 sec, wall time 0.79 sec -diis-norm(errvec)=1.84413e-14 -Linear dependence found in DIIS error vectors. -diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01] -HOMO (B3u) = -0.18193872805528 LUMO (Ag) = 0.150848955246677 -double occ irrep_nelec = [2, 0, 0, 0, 0, 0, 0] -single occ irrep_nelec = [0, 0, 0, 0, 1, 1, 1] - Roothaan | alpha | beta - Highest 2-occ = -0.94868917569288 | -1.15386876130424 | -0.743509590081513 - Lowest 0-occ = 0.150848955246677 | 0.139303534510313 | 0.16239437598304 - 1-occ = -0.181938728055281 | -0.567555416251457 | 0.203677960140898 - 1-occ = -0.181938728055281 | -0.567555416251456 | 0.203677960140898 - 1-occ = -0.18193872805528 | -0.567555416251457 | 0.203677960140898 - Roothaan mo_energy = -[-15.63729143 -0.94868918 0.15084896 0.68435191 0.68435191 - 1.34823959 2.47016471 2.47016471 0.68435191 2.47016471 - 0.68435191 2.47016471 0.68435191 2.47016471 -0.18193873 - 0.16662253 1.10649636 -0.18193873 0.16662253 1.10649636 - -0.18193873 0.16662253 1.10649636] - alpha mo_energy = -[-15.68003218 -1.15386876 0.13930353 0.65120532 0.65120532 - 1.29440463 2.38262743 2.38262743 0.65120532 2.38262743 - 0.65120532 2.38262743 0.65120532 2.38262743 -0.56755542 - 0.15646201 1.03105766 -0.56755542 0.15646201 1.03105766 - -0.56755542 0.15646201 1.03105766] - beta mo_energy = -[-15.59455068 -0.74350959 0.16239438 0.71749849 0.71749849 - 1.40207455 2.55770199 2.55770199 0.71749849 2.55770199 - 0.71749849 2.55770199 0.71749849 2.55770199 0.20367796 - 0.17678304 1.18193507 0.20367796 0.17678304 1.18193507 - 0.20367796 0.17678304 1.18193507] -E1 = -73.9051139940988 Ecoul = 19.515243265012526 -cycle= 75 E= -54.3898707290863 delta_E= 1.42e-14 |g|= 6.78e-15 |ddm|= 9.23e-16 - CPU time for cycle= 75 4.68 sec, wall time 0.80 sec -diis-norm(errvec)=1.83658e-14 -Linear dependence found in DIIS error vectors. -diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01] -HOMO (B3u) = -0.18193872805528 LUMO (Ag) = 0.150848955246677 -double occ irrep_nelec = [2, 0, 0, 0, 0, 0, 0] -single occ irrep_nelec = [0, 0, 0, 0, 1, 1, 1] - Roothaan | alpha | beta - Highest 2-occ = -0.94868917569288 | -1.15386876130425 | -0.743509590081515 - Lowest 0-occ = 0.150848955246677 | 0.139303534510312 | 0.162394375983041 - 1-occ = -0.18193872805528 | -0.567555416251457 | 0.203677960140898 - 1-occ = -0.18193872805528 | -0.567555416251456 | 0.203677960140898 - 1-occ = -0.18193872805528 | -0.567555416251456 | 0.203677960140898 - Roothaan mo_energy = -[-15.63729143 -0.94868918 0.15084896 0.68435191 0.68435191 - 1.34823959 2.47016471 2.47016471 0.68435191 2.47016471 - 0.68435191 2.47016471 0.68435191 2.47016471 -0.18193873 - 0.16662253 1.10649636 -0.18193873 0.16662253 1.10649636 - -0.18193873 0.16662253 1.10649636] - alpha mo_energy = -[-15.68003218 -1.15386876 0.13930353 0.65120532 0.65120532 - 1.29440463 2.38262743 2.38262743 0.65120532 2.38262743 - 0.65120532 2.38262743 0.65120532 2.38262743 -0.56755542 - 0.15646201 1.03105766 -0.56755542 0.15646201 1.03105766 - -0.56755542 0.15646201 1.03105766] - beta mo_energy = -[-15.59455068 -0.74350959 0.16239438 0.71749849 0.71749849 - 1.40207455 2.55770199 2.55770199 0.71749849 2.55770199 - 0.71749849 2.55770199 0.71749849 2.55770199 0.20367796 - 0.17678304 1.18193507 0.20367796 0.17678304 1.18193507 - 0.20367796 0.17678304 1.18193507] -E1 = -73.9051139940988 Ecoul = 19.51524326501253 -cycle= 76 E= -54.3898707290863 delta_E= 0 |g|= 7e-15 |ddm|= 1.78e-15 - CPU time for cycle= 76 4.75 sec, wall time 0.80 sec -diis-norm(errvec)=1.9222e-14 -Linear dependence found in DIIS error vectors. -diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01] -HOMO (B3u) = -0.18193872805528 LUMO (Ag) = 0.150848955246676 -double occ irrep_nelec = [2, 0, 0, 0, 0, 0, 0] -single occ irrep_nelec = [0, 0, 0, 0, 1, 1, 1] - Roothaan | alpha | beta - Highest 2-occ = -0.94868917569288 | -1.15386876130425 | -0.743509590081515 - Lowest 0-occ = 0.150848955246676 | 0.139303534510311 | 0.162394375983039 - 1-occ = -0.18193872805528 | -0.567555416251458 | 0.203677960140898 - 1-occ = -0.18193872805528 | -0.567555416251457 | 0.203677960140897 - 1-occ = -0.18193872805528 | -0.567555416251457 | 0.203677960140897 - Roothaan mo_energy = -[-15.63729143 -0.94868918 0.15084896 0.68435191 0.68435191 - 1.34823959 2.47016471 2.47016471 0.68435191 2.47016471 - 0.68435191 2.47016471 0.68435191 2.47016471 -0.18193873 - 0.16662253 1.10649636 -0.18193873 0.16662253 1.10649636 - -0.18193873 0.16662253 1.10649636] - alpha mo_energy = -[-15.68003218 -1.15386876 0.13930353 0.65120532 0.65120532 - 1.29440463 2.38262743 2.38262743 0.65120532 2.38262743 - 0.65120532 2.38262743 0.65120532 2.38262743 -0.56755542 - 0.15646201 1.03105766 -0.56755542 0.15646201 1.03105766 - -0.56755542 0.15646201 1.03105766] - beta mo_energy = -[-15.59455068 -0.74350959 0.16239438 0.71749849 0.71749849 - 1.40207455 2.55770199 2.55770199 0.71749849 2.55770199 - 0.71749849 2.55770199 0.71749849 2.55770199 0.20367796 - 0.17678304 1.18193507 0.20367796 0.17678304 1.18193507 - 0.20367796 0.17678304 1.18193507] -E1 = -73.90511399409883 Ecoul = 19.51524326501254 -cycle= 77 E= -54.3898707290863 delta_E= -1.42e-14 |g|= 7.18e-15 |ddm|= 1.33e-15 - CPU time for cycle= 77 4.47 sec, wall time 0.70 sec -diis-norm(errvec)=1.74713e-14 -Linear dependence found in DIIS error vectors. -diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01] -HOMO (B3u) = -0.181938728055279 LUMO (Ag) = 0.150848955246677 -double occ irrep_nelec = [2, 0, 0, 0, 0, 0, 0] -single occ irrep_nelec = [0, 0, 0, 0, 1, 1, 1] - Roothaan | alpha | beta - Highest 2-occ = -0.948689175692879 | -1.15386876130424 | -0.743509590081513 - Lowest 0-occ = 0.150848955246677 | 0.139303534510314 | 0.162394375983042 - 1-occ = -0.18193872805528 | -0.567555416251457 | 0.203677960140898 - 1-occ = -0.18193872805528 | -0.567555416251457 | 0.203677960140898 - 1-occ = -0.181938728055279 | -0.567555416251457 | 0.203677960140899 - Roothaan mo_energy = -[-15.63729143 -0.94868918 0.15084896 0.68435191 0.68435191 - 1.34823959 2.47016471 2.47016471 0.68435191 2.47016471 - 0.68435191 2.47016471 0.68435191 2.47016471 -0.18193873 - 0.16662253 1.10649636 -0.18193873 0.16662253 1.10649636 - -0.18193873 0.16662253 1.10649636] - alpha mo_energy = -[-15.68003218 -1.15386876 0.13930353 0.65120532 0.65120532 - 1.29440463 2.38262743 2.38262743 0.65120532 2.38262743 - 0.65120532 2.38262743 0.65120532 2.38262743 -0.56755542 - 0.15646201 1.03105766 -0.56755542 0.15646201 1.03105766 - -0.56755542 0.15646201 1.03105766] - beta mo_energy = -[-15.59455068 -0.74350959 0.16239438 0.71749849 0.71749849 - 1.40207455 2.55770199 2.55770199 0.71749849 2.55770199 - 0.71749849 2.55770199 0.71749849 2.55770199 0.20367796 - 0.17678304 1.18193507 0.20367796 0.17678304 1.18193507 - 0.20367796 0.17678304 1.18193507] -E1 = -73.9051139940988 Ecoul = 19.515243265012526 -cycle= 78 E= -54.3898707290863 delta_E= 1.42e-14 |g|= 1.02e-14 |ddm|= 3.11e-15 - CPU time for cycle= 78 4.88 sec, wall time 0.80 sec -diis-norm(errvec)=1.81109e-14 -Linear dependence found in DIIS error vectors. -diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01] -HOMO (B3u) = -0.18193872805528 LUMO (Ag) = 0.150848955246676 -double occ irrep_nelec = [2, 0, 0, 0, 0, 0, 0] -single occ irrep_nelec = [0, 0, 0, 0, 1, 1, 1] - Roothaan | alpha | beta - Highest 2-occ = -0.948689175692879 | -1.15386876130424 | -0.743509590081513 - Lowest 0-occ = 0.150848955246676 | 0.139303534510312 | 0.162394375983041 - 1-occ = -0.18193872805528 | -0.567555416251458 | 0.203677960140897 - 1-occ = -0.18193872805528 | -0.567555416251459 | 0.203677960140897 - 1-occ = -0.18193872805528 | -0.567555416251458 | 0.203677960140896 - Roothaan mo_energy = -[-15.63729143 -0.94868918 0.15084896 0.68435191 0.68435191 - 1.34823959 2.47016471 2.47016471 0.68435191 2.47016471 - 0.68435191 2.47016471 0.68435191 2.47016471 -0.18193873 - 0.16662253 1.10649636 -0.18193873 0.16662253 1.10649636 - -0.18193873 0.16662253 1.10649636] - alpha mo_energy = -[-15.68003218 -1.15386876 0.13930353 0.65120532 0.65120532 - 1.29440463 2.38262743 2.38262743 0.65120532 2.38262743 - 0.65120532 2.38262743 0.65120532 2.38262743 -0.56755542 - 0.15646201 1.03105766 -0.56755542 0.15646201 1.03105766 - -0.56755542 0.15646201 1.03105766] - beta mo_energy = -[-15.59455068 -0.74350959 0.16239438 0.71749849 0.71749849 - 1.40207455 2.55770199 2.55770199 0.71749849 2.55770199 - 0.71749849 2.55770199 0.71749849 2.55770199 0.20367796 - 0.17678304 1.18193507 0.20367796 0.17678304 1.18193507 - 0.20367796 0.17678304 1.18193507] -E1 = -73.90511399409883 Ecoul = 19.515243265012526 -cycle= 79 E= -54.3898707290863 delta_E= -2.84e-14 |g|= 1.21e-14 |ddm|= 8.88e-16 - CPU time for cycle= 79 4.94 sec, wall time 0.81 sec -diis-norm(errvec)=2.2698e-14 -Linear dependence found in DIIS error vectors. -diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01] -HOMO (B3u) = -0.18193872805528 LUMO (Ag) = 0.150848955246675 -double occ irrep_nelec = [2, 0, 0, 0, 0, 0, 0] -single occ irrep_nelec = [0, 0, 0, 0, 1, 1, 1] - Roothaan | alpha | beta - Highest 2-occ = -0.948689175692879 | -1.15386876130424 | -0.743509590081514 - Lowest 0-occ = 0.150848955246675 | 0.139303534510314 | 0.16239437598304 - 1-occ = -0.18193872805528 | -0.567555416251458 | 0.203677960140897 - 1-occ = -0.18193872805528 | -0.567555416251458 | 0.203677960140896 - 1-occ = -0.18193872805528 | -0.567555416251458 | 0.203677960140896 - Roothaan mo_energy = -[-15.63729143 -0.94868918 0.15084896 0.68435191 0.68435191 - 1.34823959 2.47016471 2.47016471 0.68435191 2.47016471 - 0.68435191 2.47016471 0.68435191 2.47016471 -0.18193873 - 0.16662253 1.10649636 -0.18193873 0.16662253 1.10649636 - -0.18193873 0.16662253 1.10649636] - alpha mo_energy = -[-15.68003218 -1.15386876 0.13930353 0.65120532 0.65120532 - 1.29440463 2.38262743 2.38262743 0.65120532 2.38262743 - 0.65120532 2.38262743 0.65120532 2.38262743 -0.56755542 - 0.15646201 1.03105766 -0.56755542 0.15646201 1.03105766 - -0.56755542 0.15646201 1.03105766] - beta mo_energy = -[-15.59455068 -0.74350959 0.16239438 0.71749849 0.71749849 - 1.40207455 2.55770199 2.55770199 0.71749849 2.55770199 - 0.71749849 2.55770199 0.71749849 2.55770199 0.20367796 - 0.17678304 1.18193507 0.20367796 0.17678304 1.18193507 - 0.20367796 0.17678304 1.18193507] -E1 = -73.9051139940988 Ecoul = 19.515243265012515 -cycle= 80 E= -54.3898707290863 delta_E= 1.42e-14 |g|= 2.79e-15 |ddm|= 4e-15 - CPU time for cycle= 80 4.75 sec, wall time 0.79 sec -diis-norm(errvec)=6.11154e-15 -Linear dependence found in DIIS error vectors. -diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01] -HOMO (B3u) = -0.18193872805528 LUMO (Ag) = 0.150848955246677 -double occ irrep_nelec = [2, 0, 0, 0, 0, 0, 0] -single occ irrep_nelec = [0, 0, 0, 0, 1, 1, 1] - Roothaan | alpha | beta - Highest 2-occ = -0.948689175692879 | -1.15386876130424 | -0.743509590081516 - Lowest 0-occ = 0.150848955246677 | 0.139303534510311 | 0.162394375983039 - 1-occ = -0.18193872805528 | -0.56755541625146 | 0.203677960140896 - 1-occ = -0.18193872805528 | -0.567555416251459 | 0.203677960140896 - 1-occ = -0.18193872805528 | -0.567555416251459 | 0.203677960140895 - Roothaan mo_energy = -[-15.63729143 -0.94868918 0.15084896 0.68435191 0.68435191 - 1.34823959 2.47016471 2.47016471 0.68435191 2.47016471 - 0.68435191 2.47016471 0.68435191 2.47016471 -0.18193873 - 0.16662253 1.10649636 -0.18193873 0.16662253 1.10649636 - -0.18193873 0.16662253 1.10649636] - alpha mo_energy = -[-15.68003218 -1.15386876 0.13930353 0.65120532 0.65120532 - 1.29440463 2.38262743 2.38262743 0.65120532 2.38262743 - 0.65120532 2.38262743 0.65120532 2.38262743 -0.56755542 - 0.15646201 1.03105766 -0.56755542 0.15646201 1.03105766 - -0.56755542 0.15646201 1.03105766] - beta mo_energy = -[-15.59455068 -0.74350959 0.16239438 0.71749849 0.71749849 - 1.40207455 2.55770199 2.55770199 0.71749849 2.55770199 - 0.71749849 2.55770199 0.71749849 2.55770199 0.20367796 - 0.17678304 1.18193507 0.20367796 0.17678304 1.18193507 - 0.20367796 0.17678304 1.18193507] -E1 = -73.9051139940988 Ecoul = 19.515243265012522 -cycle= 81 E= -54.3898707290863 delta_E= 7.11e-15 |g|= 4.52e-15 |ddm|= 1.82e-15 - CPU time for cycle= 81 5.05 sec, wall time 0.89 sec -diis-norm(errvec)=7.73475e-15 -Linear dependence found in DIIS error vectors. -diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01] -HOMO (B3u) = -0.18193872805528 LUMO (Ag) = 0.150848955246676 -double occ irrep_nelec = [2, 0, 0, 0, 0, 0, 0] -single occ irrep_nelec = [0, 0, 0, 0, 1, 1, 1] - Roothaan | alpha | beta - Highest 2-occ = -0.94868917569288 | -1.15386876130425 | -0.743509590081516 - Lowest 0-occ = 0.150848955246676 | 0.139303534510314 | 0.162394375983042 - 1-occ = -0.18193872805528 | -0.567555416251458 | 0.203677960140898 - 1-occ = -0.18193872805528 | -0.567555416251457 | 0.203677960140897 - 1-occ = -0.18193872805528 | -0.567555416251457 | 0.203677960140897 - Roothaan mo_energy = -[-15.63729143 -0.94868918 0.15084896 0.68435191 0.68435191 - 1.34823959 2.47016471 2.47016471 0.68435191 2.47016471 - 0.68435191 2.47016471 0.68435191 2.47016471 -0.18193873 - 0.16662253 1.10649636 -0.18193873 0.16662253 1.10649636 - -0.18193873 0.16662253 1.10649636] - alpha mo_energy = -[-15.68003218 -1.15386876 0.13930353 0.65120532 0.65120532 - 1.29440463 2.38262743 2.38262743 0.65120532 2.38262743 - 0.65120532 2.38262743 0.65120532 2.38262743 -0.56755542 - 0.15646201 1.03105766 -0.56755542 0.15646201 1.03105766 - -0.56755542 0.15646201 1.03105766] - beta mo_energy = -[-15.59455068 -0.74350959 0.16239438 0.71749849 0.71749849 - 1.40207455 2.55770199 2.55770199 0.71749849 2.55770199 - 0.71749849 2.55770199 0.71749849 2.55770199 0.20367796 - 0.17678304 1.18193507 0.20367796 0.17678304 1.18193507 - 0.20367796 0.17678304 1.18193507] -E1 = -73.9051139940988 Ecoul = 19.515243265012533 -cycle= 82 E= -54.3898707290863 delta_E= 7.11e-15 |g|= 1.04e-14 |ddm|= 3.55e-15 - CPU time for cycle= 82 4.53 sec, wall time 0.71 sec -diis-norm(errvec)=1.40216e-14 -Linear dependence found in DIIS error vectors. -diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01] -HOMO (B2u) = -0.18193872805528 LUMO (Ag) = 0.150848955246677 -double occ irrep_nelec = [2, 0, 0, 0, 0, 0, 0] -single occ irrep_nelec = [0, 0, 0, 0, 1, 1, 1] - Roothaan | alpha | beta - Highest 2-occ = -0.948689175692879 | -1.15386876130424 | -0.743509590081514 - Lowest 0-occ = 0.150848955246677 | 0.139303534510313 | 0.162394375983042 - 1-occ = -0.18193872805528 | -0.567555416251458 | 0.203677960140899 - 1-occ = -0.18193872805528 | -0.567555416251456 | 0.203677960140899 - 1-occ = -0.18193872805528 | -0.567555416251456 | 0.203677960140898 - Roothaan mo_energy = -[-15.63729143 -0.94868918 0.15084896 0.68435191 0.68435191 - 1.34823959 2.47016471 2.47016471 0.68435191 2.47016471 - 0.68435191 2.47016471 0.68435191 2.47016471 -0.18193873 - 0.16662253 1.10649636 -0.18193873 0.16662253 1.10649636 - -0.18193873 0.16662253 1.10649636] - alpha mo_energy = -[-15.68003218 -1.15386876 0.13930353 0.65120532 0.65120532 - 1.29440463 2.38262743 2.38262743 0.65120532 2.38262743 - 0.65120532 2.38262743 0.65120532 2.38262743 -0.56755542 - 0.15646201 1.03105766 -0.56755542 0.15646201 1.03105766 - -0.56755542 0.15646201 1.03105766] - beta mo_energy = -[-15.59455068 -0.74350959 0.16239438 0.71749849 0.71749849 - 1.40207455 2.55770199 2.55770199 0.71749849 2.55770199 - 0.71749849 2.55770199 0.71749849 2.55770199 0.20367796 - 0.17678304 1.18193507 0.20367796 0.17678304 1.18193507 - 0.20367796 0.17678304 1.18193507] -E1 = -73.90511399409878 Ecoul = 19.515243265012508 -cycle= 83 E= -54.3898707290863 delta_E= -7.11e-15 |g|= 6.71e-15 |ddm|= 1.74e-15 - CPU time for cycle= 83 4.65 sec, wall time 0.79 sec -diis-norm(errvec)=6.29348e-15 -Linear dependence found in DIIS error vectors. -diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01] -HOMO (B2u) = -0.18193872805528 LUMO (Ag) = 0.150848955246677 -double occ irrep_nelec = [2, 0, 0, 0, 0, 0, 0] -single occ irrep_nelec = [0, 0, 0, 0, 1, 1, 1] - Roothaan | alpha | beta - Highest 2-occ = -0.948689175692879 | -1.15386876130425 | -0.743509590081517 - Lowest 0-occ = 0.150848955246677 | 0.139303534510311 | 0.162394375983039 - 1-occ = -0.181938728055281 | -0.567555416251459 | 0.203677960140897 - 1-occ = -0.18193872805528 | -0.567555416251458 | 0.203677960140896 - 1-occ = -0.18193872805528 | -0.567555416251458 | 0.203677960140896 - Roothaan mo_energy = -[-15.63729143 -0.94868918 0.15084896 0.68435191 0.68435191 - 1.34823959 2.47016471 2.47016471 0.68435191 2.47016471 - 0.68435191 2.47016471 0.68435191 2.47016471 -0.18193873 - 0.16662253 1.10649636 -0.18193873 0.16662253 1.10649636 - -0.18193873 0.16662253 1.10649636] - alpha mo_energy = -[-15.68003218 -1.15386876 0.13930353 0.65120532 0.65120532 - 1.29440463 2.38262743 2.38262743 0.65120532 2.38262743 - 0.65120532 2.38262743 0.65120532 2.38262743 -0.56755542 - 0.15646201 1.03105766 -0.56755542 0.15646201 1.03105766 - -0.56755542 0.15646201 1.03105766] - beta mo_energy = -[-15.59455068 -0.74350959 0.16239438 0.71749849 0.71749849 - 1.40207455 2.55770199 2.55770199 0.71749849 2.55770199 - 0.71749849 2.55770199 0.71749849 2.55770199 0.20367796 - 0.17678304 1.18193507 0.20367796 0.17678304 1.18193507 - 0.20367796 0.17678304 1.18193507] -E1 = -73.90511399409878 Ecoul = 19.515243265012522 -cycle= 84 E= -54.3898707290863 delta_E= 1.42e-14 |g|= 1.56e-14 |ddm|= 2.27e-15 - CPU time for cycle= 84 4.60 sec, wall time 0.79 sec -diis-norm(errvec)=2.07034e-14 -Linear dependence found in DIIS error vectors. -diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01] -HOMO (B2u) = -0.18193872805528 LUMO (Ag) = 0.150848955246677 -double occ irrep_nelec = [2, 0, 0, 0, 0, 0, 0] -single occ irrep_nelec = [0, 0, 0, 0, 1, 1, 1] - Roothaan | alpha | beta - Highest 2-occ = -0.948689175692879 | -1.15386876130425 | -0.743509590081515 - Lowest 0-occ = 0.150848955246677 | 0.139303534510313 | 0.162394375983041 - 1-occ = -0.181938728055281 | -0.567555416251458 | 0.203677960140898 - 1-occ = -0.18193872805528 | -0.567555416251457 | 0.203677960140898 - 1-occ = -0.18193872805528 | -0.567555416251457 | 0.203677960140898 - Roothaan mo_energy = -[-15.63729143 -0.94868918 0.15084896 0.68435191 0.68435191 - 1.34823959 2.47016471 2.47016471 0.68435191 2.47016471 - 0.68435191 2.47016471 0.68435191 2.47016471 -0.18193873 - 0.16662253 1.10649636 -0.18193873 0.16662253 1.10649636 - -0.18193873 0.16662253 1.10649636] - alpha mo_energy = -[-15.68003218 -1.15386876 0.13930353 0.65120532 0.65120532 - 1.29440463 2.38262743 2.38262743 0.65120532 2.38262743 - 0.65120532 2.38262743 0.65120532 2.38262743 -0.56755542 - 0.15646201 1.03105766 -0.56755542 0.15646201 1.03105766 - -0.56755542 0.15646201 1.03105766] - beta mo_energy = -[-15.59455068 -0.74350959 0.16239438 0.71749849 0.71749849 - 1.40207455 2.55770199 2.55770199 0.71749849 2.55770199 - 0.71749849 2.55770199 0.71749849 2.55770199 0.20367796 - 0.17678304 1.18193507 0.20367796 0.17678304 1.18193507 - 0.20367796 0.17678304 1.18193507] -E1 = -73.9051139940988 Ecoul = 19.515243265012515 -cycle= 85 E= -54.3898707290863 delta_E= -2.13e-14 |g|= 8.03e-15 |ddm|= 2.69e-15 - CPU time for cycle= 85 5.21 sec, wall time 0.94 sec -diis-norm(errvec)=1.66251e-14 -Linear dependence found in DIIS error vectors. -diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01] -HOMO (B2u) = -0.18193872805528 LUMO (Ag) = 0.150848955246677 -double occ irrep_nelec = [2, 0, 0, 0, 0, 0, 0] -single occ irrep_nelec = [0, 0, 0, 0, 1, 1, 1] - Roothaan | alpha | beta - Highest 2-occ = -0.94868917569288 | -1.15386876130424 | -0.743509590081515 - Lowest 0-occ = 0.150848955246677 | 0.139303534510315 | 0.162394375983043 - 1-occ = -0.181938728055281 | -0.567555416251458 | 0.203677960140897 - 1-occ = -0.18193872805528 | -0.567555416251458 | 0.203677960140897 - 1-occ = -0.18193872805528 | -0.567555416251458 | 0.203677960140897 - Roothaan mo_energy = -[-15.63729143 -0.94868918 0.15084896 0.68435191 0.68435191 - 1.34823959 2.47016471 2.47016471 0.68435191 2.47016471 - 0.68435191 2.47016471 0.68435191 2.47016471 -0.18193873 - 0.16662253 1.10649636 -0.18193873 0.16662253 1.10649636 - -0.18193873 0.16662253 1.10649636] - alpha mo_energy = -[-15.68003218 -1.15386876 0.13930353 0.65120532 0.65120532 - 1.29440463 2.38262743 2.38262743 0.65120532 2.38262743 - 0.65120532 2.38262743 0.65120532 2.38262743 -0.56755542 - 0.15646201 1.03105766 -0.56755542 0.15646201 1.03105766 - -0.56755542 0.15646201 1.03105766] - beta mo_energy = -[-15.59455068 -0.74350959 0.16239438 0.71749849 0.71749849 - 1.40207455 2.55770199 2.55770199 0.71749849 2.55770199 - 0.71749849 2.55770199 0.71749849 2.55770199 0.20367796 - 0.17678304 1.18193507 0.20367796 0.17678304 1.18193507 - 0.20367796 0.17678304 1.18193507] -E1 = -73.90511399409883 Ecoul = 19.515243265012515 -cycle= 86 E= -54.3898707290863 delta_E= -2.84e-14 |g|= 1.17e-14 |ddm|= 8.88e-16 - CPU time for cycle= 86 5.03 sec, wall time 0.77 sec -diis-norm(errvec)=2.46677e-14 -Linear dependence found in DIIS error vectors. -diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01] -HOMO (B2u) = -0.18193872805528 LUMO (Ag) = 0.150848955246677 -double occ irrep_nelec = [2, 0, 0, 0, 0, 0, 0] -single occ irrep_nelec = [0, 0, 0, 0, 1, 1, 1] - Roothaan | alpha | beta - Highest 2-occ = -0.94868917569288 | -1.15386876130424 | -0.743509590081516 - Lowest 0-occ = 0.150848955246677 | 0.139303534510312 | 0.16239437598304 - 1-occ = -0.181938728055281 | -0.567555416251458 | 0.203677960140897 - 1-occ = -0.18193872805528 | -0.567555416251459 | 0.203677960140896 - 1-occ = -0.18193872805528 | -0.567555416251458 | 0.203677960140896 - Roothaan mo_energy = -[-15.63729143 -0.94868918 0.15084896 0.68435191 0.68435191 - 1.34823959 2.47016471 2.47016471 0.68435191 2.47016471 - 0.68435191 2.47016471 0.68435191 2.47016471 -0.18193873 - 0.16662253 1.10649636 -0.18193873 0.16662253 1.10649636 - -0.18193873 0.16662253 1.10649636] - alpha mo_energy = -[-15.68003218 -1.15386876 0.13930353 0.65120532 0.65120532 - 1.29440463 2.38262743 2.38262743 0.65120532 2.38262743 - 0.65120532 2.38262743 0.65120532 2.38262743 -0.56755542 - 0.15646201 1.03105766 -0.56755542 0.15646201 1.03105766 - -0.56755542 0.15646201 1.03105766] - beta mo_energy = -[-15.59455068 -0.74350959 0.16239438 0.71749849 0.71749849 - 1.40207455 2.55770199 2.55770199 0.71749849 2.55770199 - 0.71749849 2.55770199 0.71749849 2.55770199 0.20367796 - 0.17678304 1.18193507 0.20367796 0.17678304 1.18193507 - 0.20367796 0.17678304 1.18193507] -E1 = -73.9051139940988 Ecoul = 19.515243265012522 -cycle= 87 E= -54.3898707290863 delta_E= 3.55e-14 |g|= 6.74e-15 |ddm|= 2.74e-15 - CPU time for cycle= 87 4.88 sec, wall time 0.80 sec -diis-norm(errvec)=2.18341e-14 -Linear dependence found in DIIS error vectors. -diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01] -HOMO (B3u) = -0.18193872805528 LUMO (Ag) = 0.150848955246676 -double occ irrep_nelec = [2, 0, 0, 0, 0, 0, 0] -single occ irrep_nelec = [0, 0, 0, 0, 1, 1, 1] - Roothaan | alpha | beta - Highest 2-occ = -0.94868917569288 | -1.15386876130424 | -0.743509590081515 - Lowest 0-occ = 0.150848955246676 | 0.139303534510313 | 0.16239437598304 - 1-occ = -0.181938728055281 | -0.567555416251458 | 0.203677960140897 - 1-occ = -0.18193872805528 | -0.567555416251458 | 0.203677960140896 - 1-occ = -0.18193872805528 | -0.567555416251458 | 0.203677960140897 - Roothaan mo_energy = -[-15.63729143 -0.94868918 0.15084896 0.68435191 0.68435191 - 1.34823959 2.47016471 2.47016471 0.68435191 2.47016471 - 0.68435191 2.47016471 0.68435191 2.47016471 -0.18193873 - 0.16662253 1.10649636 -0.18193873 0.16662253 1.10649636 - -0.18193873 0.16662253 1.10649636] - alpha mo_energy = -[-15.68003218 -1.15386876 0.13930353 0.65120532 0.65120532 - 1.29440463 2.38262743 2.38262743 0.65120532 2.38262743 - 0.65120532 2.38262743 0.65120532 2.38262743 -0.56755542 - 0.15646201 1.03105766 -0.56755542 0.15646201 1.03105766 - -0.56755542 0.15646201 1.03105766] - beta mo_energy = -[-15.59455068 -0.74350959 0.16239438 0.71749849 0.71749849 - 1.40207455 2.55770199 2.55770199 0.71749849 2.55770199 - 0.71749849 2.55770199 0.71749849 2.55770199 0.20367796 - 0.17678304 1.18193507 0.20367796 0.17678304 1.18193507 - 0.20367796 0.17678304 1.18193507] -E1 = -73.90511399409878 Ecoul = 19.515243265012515 -cycle= 88 E= -54.3898707290863 delta_E= 7.11e-15 |g|= 8.23e-15 |ddm|= 2.66e-15 - CPU time for cycle= 88 4.79 sec, wall time 0.80 sec -diis-norm(errvec)=2.7035e-14 -Linear dependence found in DIIS error vectors. -diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01] -HOMO (B3u) = -0.18193872805528 LUMO (Ag) = 0.150848955246677 -double occ irrep_nelec = [2, 0, 0, 0, 0, 0, 0] -single occ irrep_nelec = [0, 0, 0, 0, 1, 1, 1] - Roothaan | alpha | beta - Highest 2-occ = -0.94868917569288 | -1.15386876130425 | -0.743509590081517 - Lowest 0-occ = 0.150848955246677 | 0.139303534510312 | 0.16239437598304 - 1-occ = -0.181938728055281 | -0.56755541625146 | 0.203677960140896 - 1-occ = -0.18193872805528 | -0.567555416251459 | 0.203677960140895 - 1-occ = -0.18193872805528 | -0.567555416251458 | 0.203677960140896 - Roothaan mo_energy = -[-15.63729143 -0.94868918 0.15084896 0.68435191 0.68435191 - 1.34823959 2.47016471 2.47016471 0.68435191 2.47016471 - 0.68435191 2.47016471 0.68435191 2.47016471 -0.18193873 - 0.16662253 1.10649636 -0.18193873 0.16662253 1.10649636 - -0.18193873 0.16662253 1.10649636] - alpha mo_energy = -[-15.68003218 -1.15386876 0.13930353 0.65120532 0.65120532 - 1.29440463 2.38262743 2.38262743 0.65120532 2.38262743 - 0.65120532 2.38262743 0.65120532 2.38262743 -0.56755542 - 0.15646201 1.03105766 -0.56755542 0.15646201 1.03105766 - -0.56755542 0.15646201 1.03105766] - beta mo_energy = -[-15.59455068 -0.74350959 0.16239438 0.71749849 0.71749849 - 1.40207455 2.55770199 2.55770199 0.71749849 2.55770199 - 0.71749849 2.55770199 0.71749849 2.55770199 0.20367796 - 0.17678304 1.18193507 0.20367796 0.17678304 1.18193507 - 0.20367796 0.17678304 1.18193507] -E1 = -73.9051139940988 Ecoul = 19.515243265012526 -cycle= 89 E= -54.3898707290863 delta_E= 0 |g|= 8.92e-15 |ddm|= 7.01e-16 - CPU time for cycle= 89 4.81 sec, wall time 0.80 sec -HOMO (B1u) = -0.181938728055279 LUMO (Ag) = 0.150848955246678 -double occ irrep_nelec = [2, 0, 0, 0, 0, 0, 0] -single occ irrep_nelec = [0, 0, 0, 0, 1, 1, 1] - Roothaan | alpha | beta - Highest 2-occ = -0.948689175692879 | -1.15386876130424 | -0.743509590081515 - Lowest 0-occ = 0.150848955246678 | 0.139303534510313 | 0.162394375983042 - 1-occ = -0.181938728055279 | -0.567555416251456 | 0.203677960140898 - 1-occ = -0.18193872805528 | -0.567555416251457 | 0.203677960140897 - 1-occ = -0.18193872805528 | -0.567555416251457 | 0.203677960140897 - Roothaan mo_energy = -[-15.63729143 -0.94868918 0.15084896 0.68435191 0.68435191 - 1.34823959 2.47016471 2.47016471 0.68435191 2.47016471 - 0.68435191 2.47016471 0.68435191 2.47016471 -0.18193873 - 0.16662253 1.10649636 -0.18193873 0.16662253 1.10649636 - -0.18193873 0.16662253 1.10649636] - alpha mo_energy = -[-15.68003218 -1.15386876 0.13930353 0.65120532 0.65120532 - 1.29440463 2.38262743 2.38262743 0.65120532 2.38262743 - 0.65120532 2.38262743 0.65120532 2.38262743 -0.56755542 - 0.15646201 1.03105766 -0.56755542 0.15646201 1.03105766 - -0.56755542 0.15646201 1.03105766] - beta mo_energy = -[-15.59455068 -0.74350959 0.16239438 0.71749849 0.71749849 - 1.40207455 2.55770199 2.55770199 0.71749849 2.55770199 - 0.71749849 2.55770199 0.71749849 2.55770199 0.20367796 - 0.17678304 1.18193507 0.20367796 0.17678304 1.18193507 - 0.20367796 0.17678304 1.18193507] -E1 = -73.90511399409877 Ecoul = 19.515243265012515 -Extra cycle E= -54.3898707290863 delta_E= 1.42e-14 |g|= 1.08e-14 |ddm|= 7.01e-16 - CPU time for scf_cycle 511.96 sec, wall time 86.27 sec - CPU time for SCF 513.23 sec, wall time 86.39 sec -converged SCF energy = -54.3898707290863 diff --git a/N/NR/FC/pyscf-mrcc/2z_UHF.txt b/N/NR/FC/pyscf-mrcc/2z_UHF.txt index 144bdb3..9ff7154 100644 --- a/N/NR/FC/pyscf-mrcc/2z_UHF.txt +++ b/N/NR/FC/pyscf-mrcc/2z_UHF.txt @@ -5526,3 +5526,910 @@ Extra cycle E= -54.393183389642 delta_E= -7.11e-15 |g|= 7.89e-15 |ddm|= 9.02 CPU time for scf_cycle 1383.07 sec, wall time 232.10 sec CPU time for SCF 1384.56 sec, wall time 232.33 sec converged SCF energy = -54.393183389642 = 3.7570718 2S+1 = 4.0035343 + ********************************************************************** + MRCC program system + ********************************************************************** + + Written by + Mihaly Kallay, Peter R. Nagy, David Mester, Laszlo Gyevi-Nagy, + Jozsef Csoka, P. Bernat Szabo, Zoltan Rolik, Gyula Samu, + Bence Hegely, Bence Ladoczki, Klara Petrov, Jozsef Csontos, + Adam Ganyecz, Istvan Ladjanszki, Lorant Szegedy, Mate Farkas, + Pal D. Mezei, Reka A. Horvath, and Balazs D. Lorincz + + Department of Physical Chemistry and Materials Science + Budapest University of Technology and Economics + Budapest P.O.Box 91, H-1521 Hungary + + www.mrcc.hu + + Release date: December 31, 2024 + + ************************ 2025-07-07 12:13:34 ************************* + Executing minp... + + Reading input from MINP... + + Input file: + +basis=aCVDZ-EMSL +iface=cfour +uncontract=off +calc=CC(3) +ccprog=mrcc +mem=4GB +core=corr +itol=18 +scftol=13 +cctol=6 +ccmaxit=999 +scfmaxit=9999 +scfiguess=ao +scftype=UHF +#rohftype=semicanonical +rest=2 +charge=+0 +mult=4 +refdet=serialno +1,2 +3,4,5 + +symm=5 +occ=2,0,0,0,0,1,1,1/2,0,0,0,0,0,0,0 +geom +N + +#Li 1 R +#R=3.065 + +#unit=angstroms + +tprint=0.01 +verbosity=3 +#nstate=4 + + + Checking keyword combinations... + + Keywords: + + active=none + agrid=ld0006-ld0590 + agrid_pssp=ld0006-ld0194 + agrid_pssp_sm=ld0006-ld0074 + basis=acvdz-emsl + basis_sm=none + basopt=off + bfbasis=none + bfgsmem=10 + bfgstol=1.0d-3 + boysalg=jacobi + bpcompo=0.985 + bpcompv=0.98 + bpdfo=0.985 + bpocc=0.985 + bppdo=0.985 + bppdv=0.98 + bpedo=0.985 + bpedv=0.98 + bp_subsyso=0.95 + bp_subsysv=0.95 + cabscorr=off + cabsdual=off + calc=cc(3) + ccmaxit=999 + ccprog=mrcc + ccsdalg=disk + ccsdmkl=seq + ccsdrest=off + ccsdthreads=2 + cctol=6 + charge=+0 + cialg=disk + ciguess=off + cmpgrp=auto + comprest=off + coord_sys=ric + core=corr + corembed=off + csapprox=off + cvs=off + dboc=off + deltaf12=off + delocsomofact= + dendec=cholesky + dens=0 + denscorr=0 + dfalg=lineq + dfbasis_cab=none + dfbasis_cor=none + dfbasis_scf=none + dfbasis_scf_sm=auto + dfintran=ovirt + dft=off + dhexc=adc(2) + diag=david + docc= + domrad=10.d0 + drpaalg=fit + dual=off + dual_df=off + dyson=off + ecp=auto + edisp=off + edisp_embed=off + embed=off + epairestfact=off + epairscale=1.d0 + etemp=300 + epert=none + eps= + espcharge=off + excrad=0.d0 + excrad_f12=0.d0 + excrad_fin=0.000000000D+00 + fastdbbsc=v2 + fitting=coulomb + fmm=off + fmmord=8 + fnonorb= + freq=off + gamma=1.d0 + gauss=spher + geom=zmat + gopt=off + ghost=none + gtol=7 + grdens=off + grid=auto + grid_sm=auto + gridbatch_cos=2000 + grtol=10 + guido_ct=off + hamilton=dc + iface=cfour + incore=off + intalg=auto + ip_ea=off + itol=18 + laptol=1.d-2 + lccoporder=trffirst + lcorthr=normal + lccrest=off + ldfgrad_tol=8 + lmp2dens=on + lnoepso=0.d0 + lnoepsv=1e-6 + localcc=off + localcorrsymm=off + locintrf=disk + mact= + maxact=off + maxdim=200 + maxex=0 + maxmicroit=100 + mcscfiguess=hf + mem=4gb + mmprog= + molden=on + mp2ongrid=off + mpitasks=1 + mulmet=0 + mult=4 + nab=off + nacto=0 + nactv=0 + naf_amp=3.16d-3 + naf_cor=off + naf_f12=off + naf_scf=off + nafalg=albe + nafdens=off + naftyp= + nchol=auto + ndeps=1e-3 + nstate=1 + nsing=0 + nto=off + ntrip=0 + num_grad=off + occ=2,0,0,0,0,1,1,1/2,0,0,0,0,0,0,0 + occri=off + oniom=off + oniom_eechg=off + oniom_pcm=off + oniom_qcorr=off + optalg= + optmaxit=50 + optetol=1e-6 + optex=0 + optgtol=1e-4 + optstol=1e-3 + orblocc=off + orbloce=off + orbloco=off + orblocv=off + orblocguess=cholesky + osveps=1e-3 + ovirt=off + ovltol=1e-7 + ovosnorb=80.0 + pao_subsys_tol=1e-3 + pao_tol=1e-3 + pcm=off + popul=off + pressure=100000 + pssp=off + ptfreq=0.0 + ptthreads=2 + qmreg= + qmmm=off + qro=off + qscf=off + redcost_exc=off + redcost_tddft=off + refdet=serialno + rest=2 + rgrid=log3 + rism=off + rohfcore=semicanonical + rohftype=standard + scfalg=auto + scf_conv=auto + scfdamp=0.0d0 + scfdamp_mode=off + scfdamp_end=9999 + scfdamp_dampstep=0.d0 + scfdamp_dtol=0.0d0 + scfdamp_maxfact=0.0d0 + scfdamp_minfact=0.0d0 + scfdiis=on + scfdiis_dtol=0.0d0 + scfdiis_end=9999 + scfdiis_start=2 + scfdiis_step=1 + scfdiis_watch=off + scfdiis_wrange=10 + scfdiis_wlimit=5 + scfdiis_delmax=2 + scfdtol=14 + scfext=10 + scfguessdens= + scfiguess=ao + scfloc=off + scflshift=0.20 + scflshift_end=8 + scflshift_dtol=0.0 + scflshift_gaptol=0.20 + scfmaxit=9999 + scftype=uhf + scftol=13 + scspe=1.d0 + scsph=1.d0 + scsps=1.2d0 + scsps_t=1.2d0 + scspt=0.33333333333333 + scspt_t=0.33333333333333 + scspv=1.d0 + spairtol=1e-4 + sqmprog= + subminp=top + subsys_bopu=on + symm=5 + talg=occ + temp=298.15 + test=off + theodore=off + tlmo=0.999 + tpao=0.94 + tprint=0.01 + uncontract=off + unit=angs + usedisk=2 + verbosity=3 + wpairtol=0.100000000E-05 + + ************************ 2025-07-07 12:13:36 ************************* + Executing goldstone... + + Generation of CC equations in terms of H and T... + Generation of antisymmetrized Goldstone diagrams... + Number of diagrams in T^1 equations: 15 + Number of diagrams in T^2 equations: 37 + Number of diagrams in T^3 equations: 47 + Translation of diagrams to factorized equations... + Optimizing intermediate calculation... + Number of floating-point operations per iteration step: 2.1834E+07 + Probable CPU time per iteration step (hours): 0.00 + Required memory (Mbytes): 19.8 + Number of intermediates: 69 + Number of intermediates to be stored: 30 + Length of intermediate file (Mbytes): 0.7 + + ************************ 2025-07-07 12:13:36 ************************* + Executing xmrcc... + + ********************************************************************** + CC( 3 ) calculation + + + Allocation of4096.0 Mbytes of memory... + Number of spinorbitals: 46 + Number of alpha electrons: 5 + Number of beta electrons: 2 + Spin multiplicity: 2 + z-component of spin: 1.5 + Spatial symmetry: 5 + Convergence criterion: 1.0E-06 + Construction of occupation graphs... + Number of 0 -fold excitations: 1 + Number of 1 -fold excitations: 30 + Number of 2 -fold excitations: 792 + Number of 3 -fold excitations: 11618 + Total number of configurations: 12441 + Calculation of coupling coefficients... + Length of intermediate file (Mbytes): 0.9 + + ====================================================================== + + Memory requirements /Mbyte/: + Minimal Optimal + Real*8: 4.2026 6.0916 + Integer: 3.6878 + Total: 7.8904 9.7794 + + + ************************ 2025-07-07 12:13:37 ************************* + Executing goldstone... + + Generation of CC equations in terms of H and T... + Generation of antisymmetrized Goldstone diagrams... + Number of diagrams in T^1 equations: 15 + Number of diagrams in T^2 equations: 34 + Number of diagrams in T^3 equations: 2 + Translation of diagrams to factorized equations... + Optimizing intermediate calculation... + Number of floating-point operations per iteration step: 3.1570E+06 + Probable CPU time per iteration step (hours): 0.00 + Required memory (Mbytes): 19.8 + Number of intermediates: 49 + Number of intermediates to be stored: 20 + Length of intermediate file (Mbytes): 0.5 + + ************************ 2025-07-07 12:13:37 ************************* + Executing xmrcc... + + ********************************************************************** + CC(2)(3) calculation + + + Allocation of4096.0 Mbytes of memory... + Number of spinorbitals: 46 + Number of alpha electrons: 5 + Number of beta electrons: 2 + Spin multiplicity: 2 + z-component of spin: 1.5 + Spatial symmetry: 5 + Convergence criterion: 1.0E-06 + Construction of occupation graphs... + Number of 0 -fold excitations: 1 + Number of 1 -fold excitations: 30 + Number of 2 -fold excitations: 792 + Total number of configurations: 823 + Calculation of coupling coefficients... + Length of intermediate file (Mbytes): 0.6 + + ====================================================================== + + Spin case 1 Alpha: 1 Beta: 2 + Number of excitations: 2454 + Spin case 2 Alpha: 2 Beta: 1 + Number of excitations: 8124 + Spin case 3 Alpha: 3 Beta: 0 + Number of excitations: 1040 + Number of 3 -fold excitations: 11618 + + Memory requirements /Mbyte/: + Minimal Optimal + Real*8: 22.7949 22.7949 + Integer: 3.4421 + Total: 26.2370 26.2370 + + + ************************ 2025-07-07 12:13:38 ************************* + Executing mrcc... + + ********************************************************************** + CCSD(T) calculation + + + OpenMP parallel version is running. + Number of CPU cores: 64 + Allocation of 22.8 Mbytes of memory... + Number of spinorbitals: 46 + Number of alpha electrons: 5 + Number of beta electrons: 2 + Spin multiplicity: 4 + z-component of spin: 1.5 + Spatial symmetry: 5 + Convergence criterion: 1.0E-06 + Construction of occupation graphs... + Number of 0-fold excitations: 1 + Number of 1-fold excitations: 30 + Number of 2-fold excitations: 792 + Total number of determinants: 823 + Calculation of coupling coefficients... + Initial cluster amplitudes are generated. + Length of intermediate file (Mbytes): 0.6 + Reading integral list from unit 55... + Sorting integrals... + Sorting integrals... + Sorting integrals... + Sorting integrals... + Energy of reference determinant [au]: -54.393183389642 + Calculation of MP denominators... + + Starting CC iteration... + ====================================================================== + Norm of residual vector: 0.55756395 + CPU time [min]: 1.473 Wall time [min]: 0.244 + + Iteration 1 CC energy: -54.46986622 Energy decrease: 0.07668283 + ====================================================================== + Norm of residual vector: 0.10168519 + CPU time [min]: 2.166 Wall time [min]: 0.359 + + Iteration 2 CC energy: -54.48554216 Energy decrease: 0.01567594 + ====================================================================== + Norm of residual vector: 0.02148974 + CPU time [min]: 3.225 Wall time [min]: 0.536 + + Iteration 3 CC energy: -54.48691457 Energy decrease: 0.00137241 + ====================================================================== + Norm of residual vector: 0.00583410 + CPU time [min]: 4.038 Wall time [min]: 0.671 + + Iteration 4 CC energy: -54.48723553 Energy decrease: 0.00032096 + ====================================================================== + Norm of residual vector: 0.00189491 + CPU time [min]: 4.528 Wall time [min]: 0.753 + + Iteration 5 CC energy: -54.48724121 Energy decrease: 0.00000568 + ====================================================================== + Norm of residual vector: 0.00058072 + CPU time [min]: 5.205 Wall time [min]: 0.866 + + Iteration 6 CC energy: -54.48723105 Energy decrease: 0.00001016 + ====================================================================== + Norm of residual vector: 0.00012766 + CPU time [min]: 5.728 Wall time [min]: 0.953 + + Iteration 7 CC energy: -54.48724013 Energy decrease: 0.00000908 + ====================================================================== + Norm of residual vector: 0.00002982 + CPU time [min]: 6.748 Wall time [min]: 1.124 + + Iteration 8 CC energy: -54.48723900 Energy decrease: 0.00000113 + ====================================================================== + Norm of residual vector: 0.00000598 + CPU time [min]: 7.441 Wall time [min]: 1.239 + + Iteration 9 CC energy: -54.48723913 Energy decrease: 0.00000013 + ====================================================================== + Norm of residual vector: 0.00000116 + CPU time [min]: 8.642 Wall time [min]: 1.439 + + Iteration 10 CC energy: -54.48723915 Energy decrease: 0.00000002 + ====================================================================== + Norm of residual vector: 0.00000022 + CPU time [min]: 9.991 Wall time [min]: 1.664 + + Iteration 11 CC energy: -54.48723914 Energy decrease: 0.00000001 + ====================================================================== + + Iteration has converged in 11 steps. + + Final results: + Total CCSD energy [au]: -54.487239140293 + + Perturbative corrections are calculated... + ====================================================================== + Spin case 1 Alpha: 1 Beta: 2 + Number of excitations: 2454 + CPU time [min]: 10.039 Wall time [min]: 1.672 + ====================================================================== + Spin case 2 Alpha: 2 Beta: 1 + Number of excitations: 8124 + CPU time [min]: 10.111 Wall time [min]: 1.684 + ====================================================================== + Spin case 3 Alpha: 3 Beta: 0 + Number of excitations: 1040 + CPU time [min]: 10.158 Wall time [min]: 1.692 + ====================================================================== + Number of 3-fold excitations: 11618 + + + CPU time [min]: 10.163 Wall time [min]: 1.693 + + Total CCSD[T] energy [au]: -54.488571101792 + Total CCSD(T) energy [au]: -54.488530161690 + + Dominant cluster amplitudes + Printing threshold: 1.00E-02 + + 1.000000 Reference determinant + 0.011612 3a -> 7a + 0.011612 4a -> 8a + 0.011612 5a -> 9a + -0.012206 2a 2b -> 18a 6b + -0.012011 2a 2b -> 6a 18b + -0.020195 2a 2b -> 18a 18b + -0.010057 2a 2b -> 19a 19b + -0.010057 2a 2b -> 20a 20b + -0.010111 2a 2b -> 21a 21b + -0.010111 2a 2b -> 22a 22b + -0.010111 2a 2b -> 23a 23b + -0.012438 2a 2b -> 7a 7b + -0.010774 2a 2b -> 15a 7b + -0.012662 2a 2b -> 15a 15b + -0.012438 2a 2b -> 8a 8b + -0.010774 2a 2b -> 16a 8b + -0.012662 2a 2b -> 16a 16b + -0.012438 2a 2b -> 9a 9b + -0.010774 2a 2b -> 17a 9b + -0.012662 2a 2b -> 17a 17b + -0.024206 3a 2b -> 11a 3b + -0.017183 3a 2b -> 19a 3b + -0.013771 3a 2b -> 6a 7b + 0.027345 3a 2b -> 11a 7b + 0.022296 3a 2b -> 19a 7b + 0.010283 3a 2b -> 20a 7b + -0.011690 3a 2b -> 6a 15b + -0.013485 3a 2b -> 18a 15b + 0.010215 3a 2b -> 19a 15b + -0.021100 3a 2b -> 13a 5b + -0.016387 3a 2b -> 22a 5b + 0.023836 3a 2b -> 13a 9b + 0.021264 3a 2b -> 22a 9b + -0.021100 3a 2b -> 14a 4b + -0.016387 3a 2b -> 23a 4b + 0.023836 3a 2b -> 14a 8b + 0.021264 3a 2b -> 23a 8b + -0.011609 3a 2b -> 7a 6b + -0.017908 3a 2b -> 15a 6b + -0.011925 3a 2b -> 7a 18b + -0.025933 3a 2b -> 15a 18b + 0.022349 4a 2b -> 10a 4b + 0.018843 4a 2b -> 20a 4b + -0.013771 4a 2b -> 6a 8b + -0.025247 4a 2b -> 10a 8b + -0.010961 4a 2b -> 11a 8b + -0.024451 4a 2b -> 20a 8b + -0.011690 4a 2b -> 6a 16b + -0.013485 4a 2b -> 18a 16b + -0.011202 4a 2b -> 20a 16b + -0.021100 4a 2b -> 12a 5b + -0.016387 4a 2b -> 21a 5b + 0.023836 4a 2b -> 12a 9b + 0.021264 4a 2b -> 21a 9b + -0.021100 4a 2b -> 14a 3b + -0.016387 4a 2b -> 23a 3b + 0.023836 4a 2b -> 14a 7b + 0.021264 4a 2b -> 23a 7b + -0.011609 4a 2b -> 8a 6b + -0.017908 4a 2b -> 16a 6b + -0.011925 4a 2b -> 8a 18b + -0.025933 4a 2b -> 16a 18b + -0.019577 5a 2b -> 10a 5b + 0.014503 5a 2b -> 11a 5b + 0.015455 5a 2b -> 19a 5b + -0.010918 5a 2b -> 20a 5b + -0.013771 5a 2b -> 6a 9b + 0.022116 5a 2b -> 10a 9b + -0.016384 5a 2b -> 11a 9b + -0.020054 5a 2b -> 19a 9b + 0.014168 5a 2b -> 20a 9b + -0.011690 5a 2b -> 6a 17b + -0.013485 5a 2b -> 18a 17b + -0.021100 5a 2b -> 12a 4b + -0.016387 5a 2b -> 21a 4b + 0.023836 5a 2b -> 12a 8b + 0.021264 5a 2b -> 21a 8b + -0.021100 5a 2b -> 13a 3b + -0.016387 5a 2b -> 22a 3b + 0.023836 5a 2b -> 13a 7b + 0.021264 5a 2b -> 22a 7b + -0.011609 5a 2b -> 9a 6b + -0.017908 5a 2b -> 17a 6b + -0.011925 5a 2b -> 9a 18b + -0.025933 5a 2b -> 17a 18b + -0.010896 4a 5a -> 8a 9a + 0.015257 4a 5a -> 10a 12a + 0.015696 4a 5a -> 9a 16a + -0.015696 4a 5a -> 8a 17a + -0.029117 4a 5a -> 16a 17a + 0.010697 4a 5a -> 10a 21a + 0.013493 4a 5a -> 20a 21a + -0.010896 3a 5a -> 7a 9a + -0.014086 3a 5a -> 11a 13a + 0.015696 3a 5a -> 9a 15a + -0.015696 3a 5a -> 7a 17a + -0.029117 3a 5a -> 15a 17a + 0.010722 3a 5a -> 13a 19a + -0.014797 3a 5a -> 19a 22a + -0.010896 3a 4a -> 7a 8a + -0.012339 3a 4a -> 11a 14a + 0.015696 3a 4a -> 8a 15a + -0.015696 3a 4a -> 7a 16a + -0.029117 3a 4a -> 15a 16a + -0.012136 3a 4a -> 20a 23a + -0.010072 2a 3a -> 6a 15a + 0.016096 2a 3a -> 15a 18a + -0.010072 2a 4a -> 6a 16a + 0.016096 2a 4a -> 16a 18a + -0.010072 2a 5a -> 6a 17a + 0.016096 2a 5a -> 17a 18a + + ************************ 2025-07-07 12:15:20 ************************* + Executing goldstone... + + Generation of CC equations in terms of H and T... + Generation of antisymmetrized Goldstone diagrams... + Number of diagrams in T^1 equations: 15 + Number of diagrams in T^2 equations: 37 + Number of diagrams in T^3 equations: 47 + Translation of diagrams to factorized equations... + Optimizing intermediate calculation... + Number of floating-point operations per iteration step: 2.1834E+07 + Probable CPU time per iteration step (hours): 0.00 + Required memory (Mbytes): 19.8 + Number of intermediates: 69 + Number of intermediates to be stored: 30 + Length of intermediate file (Mbytes): 0.7 + + ************************ 2025-07-07 12:15:20 ************************* + Executing xmrcc... + + ********************************************************************** + CC( 3 ) calculation + + + Allocation of4096.0 Mbytes of memory... + Number of spinorbitals: 46 + Number of alpha electrons: 5 + Number of beta electrons: 2 + Spin multiplicity: 2 + z-component of spin: 1.5 + Spatial symmetry: 5 + Convergence criterion: 1.0E-06 + Construction of occupation graphs... + Number of 0 -fold excitations: 1 + Number of 1 -fold excitations: 30 + Number of 2 -fold excitations: 792 + Number of 3 -fold excitations: 11618 + Total number of configurations: 12441 + Calculation of coupling coefficients... + Length of intermediate file (Mbytes): 0.9 + + ====================================================================== + + Memory requirements /Mbyte/: + Minimal Optimal + Real*8: 4.2026 6.0916 + Integer: 3.6878 + Total: 7.8904 9.7794 + + + ************************ 2025-07-07 12:15:21 ************************* + Executing mrcc... + + ********************************************************************** + CCSDT calculation + + + OpenMP parallel version is running. + Number of CPU cores: 64 + Allocation of 6.1 Mbytes of memory... + Number of spinorbitals: 46 + Number of alpha electrons: 5 + Number of beta electrons: 2 + Spin multiplicity: 4 + z-component of spin: 1.5 + Spatial symmetry: 5 + Convergence criterion: 1.0E-06 + Construction of occupation graphs... + Number of 0-fold excitations: 1 + Number of 1-fold excitations: 30 + Number of 2-fold excitations: 792 + Number of 3-fold excitations: 11618 + Total number of determinants: 12441 + Calculation of coupling coefficients... + Initial cluster amplitudes are read from unit 16. + Length of intermediate file (Mbytes): 0.9 + Reading integral list from unit 55... + Sorting integrals... + Sorting integrals... + Sorting integrals... + Sorting integrals... + Energy of reference determinant [au]: -54.393183389642 + Calculation of MP denominators... + + Starting CC iteration... + ====================================================================== + Norm of residual vector: 0.08334636 + CPU time [min]: 1.858 Wall time [min]: 0.309 + + Iteration 1 CC energy: -54.48723914 Energy decrease: 1.4784E-09 + ====================================================================== + Norm of residual vector: 0.01773210 + CPU time [min]: 2.689 Wall time [min]: 0.447 + + Iteration 2 CC energy: -54.48835163 Energy decrease: 0.00111249 + ====================================================================== + Norm of residual vector: 0.00496828 + CPU time [min]: 3.945 Wall time [min]: 0.657 + + Iteration 3 CC energy: -54.48867250 Energy decrease: 0.00032087 + ====================================================================== + Norm of residual vector: 0.00115961 + CPU time [min]: 4.805 Wall time [min]: 0.801 + + Iteration 4 CC energy: -54.48875691 Energy decrease: 0.00008442 + ====================================================================== + Norm of residual vector: 0.00039437 + CPU time [min]: 6.183 Wall time [min]: 1.031 + + Iteration 5 CC energy: -54.48877369 Energy decrease: 0.00001678 + ====================================================================== + Norm of residual vector: 0.00014094 + CPU time [min]: 7.215 Wall time [min]: 1.202 + + Iteration 6 CC energy: -54.48877522 Energy decrease: 0.00000153 + ====================================================================== + Norm of residual vector: 0.00005085 + CPU time [min]: 9.296 Wall time [min]: 1.549 + + Iteration 7 CC energy: -54.48877595 Energy decrease: 0.00000073 + ====================================================================== + Norm of residual vector: 0.00001708 + CPU time [min]: 11.618 Wall time [min]: 1.936 + + Iteration 8 CC energy: -54.48877627 Energy decrease: 0.00000032 + ====================================================================== + Norm of residual vector: 0.00000424 + CPU time [min]: 12.644 Wall time [min]: 2.107 + + Iteration 9 CC energy: -54.48877621 Energy decrease: 0.00000006 + ====================================================================== + Norm of residual vector: 0.00000096 + CPU time [min]: 14.302 Wall time [min]: 2.384 + + Iteration 10 CC energy: -54.48877619 Energy decrease: 0.00000002 + ====================================================================== + + Iteration has converged in 10 steps. + + Final results: + Total CCSDT energy [au]: -54.488776190040 + + Dominant cluster amplitudes + Printing threshold: 1.00E-02 + + 1.000000 Reference determinant + 0.010895 3a -> 7a + 0.010895 4a -> 8a + 0.010895 5a -> 9a + -0.010338 2a 2b -> 6a 6b + -0.012516 2a 2b -> 18a 6b + -0.012286 2a 2b -> 6a 18b + -0.020440 2a 2b -> 18a 18b + -0.010065 2a 2b -> 19a 19b + -0.010065 2a 2b -> 20a 20b + -0.010118 2a 2b -> 21a 21b + -0.010118 2a 2b -> 22a 22b + -0.010118 2a 2b -> 23a 23b + -0.012839 2a 2b -> 7a 7b + -0.010930 2a 2b -> 15a 7b + -0.012802 2a 2b -> 15a 15b + -0.012839 2a 2b -> 8a 8b + -0.010930 2a 2b -> 16a 8b + -0.012802 2a 2b -> 16a 16b + -0.012839 2a 2b -> 9a 9b + -0.010930 2a 2b -> 17a 9b + -0.012802 2a 2b -> 17a 17b + -0.025195 3a 2b -> 11a 3b + -0.017295 3a 2b -> 19a 3b + -0.014469 3a 2b -> 6a 7b + 0.028140 3a 2b -> 11a 7b + 0.022442 3a 2b -> 19a 7b + 0.010351 3a 2b -> 20a 7b + -0.011937 3a 2b -> 6a 15b + -0.013645 3a 2b -> 18a 15b + 0.010328 3a 2b -> 19a 15b + -0.021962 3a 2b -> 13a 5b + -0.016494 3a 2b -> 22a 5b + 0.024529 3a 2b -> 13a 9b + 0.021403 3a 2b -> 22a 9b + -0.021962 3a 2b -> 14a 4b + -0.016494 3a 2b -> 23a 4b + 0.024529 3a 2b -> 14a 8b + 0.021403 3a 2b -> 23a 8b + -0.012575 3a 2b -> 7a 6b + -0.018469 3a 2b -> 15a 6b + -0.012252 3a 2b -> 7a 18b + -0.026229 3a 2b -> 15a 18b + 0.023262 4a 2b -> 10a 4b + 0.010099 4a 2b -> 11a 4b + 0.018966 4a 2b -> 20a 4b + -0.014469 4a 2b -> 6a 8b + -0.025981 4a 2b -> 10a 8b + -0.011279 4a 2b -> 11a 8b + -0.024611 4a 2b -> 20a 8b + -0.011937 4a 2b -> 6a 16b + -0.013645 4a 2b -> 18a 16b + -0.011326 4a 2b -> 20a 16b + -0.021962 4a 2b -> 12a 5b + -0.016494 4a 2b -> 21a 5b + 0.024529 4a 2b -> 12a 9b + 0.021403 4a 2b -> 21a 9b + -0.021962 4a 2b -> 14a 3b + -0.016494 4a 2b -> 23a 3b + 0.024529 4a 2b -> 14a 7b + 0.021403 4a 2b -> 23a 7b + -0.012575 4a 2b -> 8a 6b + -0.018469 4a 2b -> 16a 6b + -0.012252 4a 2b -> 8a 18b + -0.026229 4a 2b -> 16a 18b + -0.020377 5a 2b -> 10a 5b + 0.015096 5a 2b -> 11a 5b + 0.015556 5a 2b -> 19a 5b + -0.010990 5a 2b -> 20a 5b + -0.014469 5a 2b -> 6a 9b + 0.022759 5a 2b -> 10a 9b + -0.016860 5a 2b -> 11a 9b + -0.020185 5a 2b -> 19a 9b + 0.014260 5a 2b -> 20a 9b + -0.011937 5a 2b -> 6a 17b + -0.013645 5a 2b -> 18a 17b + -0.021962 5a 2b -> 12a 4b + -0.016494 5a 2b -> 21a 4b + 0.024529 5a 2b -> 12a 8b + 0.021403 5a 2b -> 21a 8b + -0.021962 5a 2b -> 13a 3b + -0.016494 5a 2b -> 22a 3b + 0.024529 5a 2b -> 13a 7b + 0.021403 5a 2b -> 22a 7b + -0.012575 5a 2b -> 9a 6b + -0.018469 5a 2b -> 17a 6b + -0.012252 5a 2b -> 9a 18b + -0.026229 5a 2b -> 17a 18b + -0.012007 4a 5a -> 8a 9a + 0.016027 4a 5a -> 10a 12a + 0.016304 4a 5a -> 9a 16a + -0.016304 4a 5a -> 8a 17a + -0.029528 4a 5a -> 16a 17a + 0.010695 4a 5a -> 10a 21a + 0.013554 4a 5a -> 20a 21a + -0.012007 3a 5a -> 7a 9a + -0.014798 3a 5a -> 11a 13a + 0.016304 3a 5a -> 9a 15a + -0.016304 3a 5a -> 7a 17a + -0.029528 3a 5a -> 15a 17a + 0.010719 3a 5a -> 13a 19a + -0.014864 3a 5a -> 19a 22a + -0.012007 3a 4a -> 7a 8a + -0.012962 3a 4a -> 11a 14a + 0.016304 3a 4a -> 8a 15a + -0.016304 3a 4a -> 7a 16a + -0.029528 3a 4a -> 15a 16a + -0.012191 3a 4a -> 20a 23a + -0.010311 2a 3a -> 6a 15a + 0.016108 2a 3a -> 15a 18a + -0.010311 2a 4a -> 6a 16a + 0.016108 2a 4a -> 16a 18a + -0.010311 2a 5a -> 6a 17a + 0.016108 2a 5a -> 17a 18a + + ************************ 2025-07-07 12:20:23 ************************* + Normal termination of mrcc. + ********************************************************************** From 6d1e343728c7ef1378763d2002b5eec0198d8b87 Mon Sep 17 00:00:00 2001 From: Simran Bhalla Date: Mon, 7 Jul 2025 13:45:57 -0400 Subject: [PATCH 3/6] add pyscf-mrcc calculations for N/NR/AE renamed: ../../FC/pyscf-mrcc/2z_UHF.txt -> 2z_UHF.txt --- N/NR/{FC => AE}/pyscf-mrcc/2z_UHF.txt | 0 1 file changed, 0 insertions(+), 0 deletions(-) rename N/NR/{FC => AE}/pyscf-mrcc/2z_UHF.txt (100%) diff --git a/N/NR/FC/pyscf-mrcc/2z_UHF.txt b/N/NR/AE/pyscf-mrcc/2z_UHF.txt similarity index 100% rename from N/NR/FC/pyscf-mrcc/2z_UHF.txt rename to N/NR/AE/pyscf-mrcc/2z_UHF.txt From 178fe958433f30f98073cd9726642779aac4567d Mon Sep 17 00:00:00 2001 From: Simran Bhalla Date: Thu, 7 Aug 2025 17:34:22 -0400 Subject: [PATCH 4/6] add pyscf-mrcc calculations for N/NR/FC --- N/NR/FC/pyscf-mrcc/2z_UHF.txt | 6435 +++++++++++++++++++++++++++++++++ 1 file changed, 6435 insertions(+) create mode 100644 N/NR/FC/pyscf-mrcc/2z_UHF.txt diff --git a/N/NR/FC/pyscf-mrcc/2z_UHF.txt b/N/NR/FC/pyscf-mrcc/2z_UHF.txt new file mode 100644 index 0000000..9ff7154 --- /dev/null +++ b/N/NR/FC/pyscf-mrcc/2z_UHF.txt @@ -0,0 +1,6435 @@ +#INFO: **** input file is /lustre06/project/6058907/simran1/pyscf-mrcc/input.py **** +import pyscf +from pyscf import cc, lib, tools, scf, symm, ao2mo +from pyscf.gto.basis import parse_gaussian +from pyscf.cc.mrcc import MRCCInterface +from pyscf.scf import atom_hf + +name = 'out' +mol = pyscf.M( + atom = ''' + N + ''', + unit = 'angstrom', + basis = { + 'N' : parse_gaussian.load('N-aVDZ-EMSL.gbs', 'N') + }, + charge = 0, + spin = 3, + symmetry = True, + verbose = 9, + symmetry_subgroup = 'D2h', + output = name +'.txt', + max_memory = 4000, +) + +original_AtomSphAverageRHF = atom_hf.AtomSphAverageRHF + +class CustomAtomSphAverageRHF(original_AtomSphAverageRHF): + def __init__(self, mol): + super().__init__(mol) + self.max_cycle = 100 + self.direct_scf = False + +atom_hf.AtomSphAverageRHF = CustomAtomSphAverageRHF + +mf = mol.UHF().set( + conv_tol=1e-14, + max_cycle=9999, + ddm_tol=1e-15, + direct_scf=False, + chkfile=name + '.chk', + init_guess='atom', + irrep_nelec={'Ag': 4, 'B3u': 1, 'B2u': 1, 'B1u': 1} +) + +mf.kernel() + +atom_hf.AtomSphAverageRHF = original_AtomSphAverageRHF +#pyscf.tools.fcidump.from_chkfile_uhf('FCIdump',name+'.chk',tol=1e-18, float_format='% 0.20E',molpro_orbsym=False,orbsym=None) +pyscf.tools.fcidump.from_scf_uhf(mf,'fort.55',tol=1e-18, float_format='% 0.20E',molpro_orbsym=False) + +#MRCCInterface.run_mrcc(mf, fort_file='fort.55', mrcc_input_file='MINP', tol=1e-18, float_format='% 0.20E', molpro_orbsym=False) +#INFO: ******************** input file end ******************** + + +System: uname_result(system='Linux', node='narval2.narval.calcul.quebec', release='4.18.0-553.50.1.el8_10.x86_64', version='#1 SMP Wed Apr 16 11:36:26 UTC 2025', machine='x86_64') Threads 64 +Python 3.13.2 (main, Feb 5 2025, 15:09:29) [GCC 13.3.0] +numpy 2.2.2 scipy 1.15.1 h5py 3.12.1 +Date: Fri Jun 27 17:11:03 2025 +PySCF version 2.8.0 +PySCF path /lustre06/project/6058907/simran1/pyscf-mrcc/lib/python3.13/site-packages/pyscf + +[CONFIG] ARGPARSE = False +[CONFIG] DEBUG = False +[CONFIG] MAX_MEMORY = 4000 +[CONFIG] TMPDIR = /tmp +[CONFIG] UNIT = angstrom +[CONFIG] VERBOSE = 3 +[CONFIG] conf_file = None +[INPUT] verbose = 9 +[INPUT] max_memory = 4000 +[INPUT] num. atoms = 1 +[INPUT] num. electrons = 7 +[INPUT] charge = 0 +[INPUT] spin (= nelec alpha-beta = 2S) = 3 +[INPUT] symmetry True subgroup D2h +[INPUT] Mole.unit = angstrom +[INPUT] Symbol X Y Z unit X Y Z unit Magmom +[INPUT] 1 N 0.000000000000 0.000000000000 0.000000000000 AA 0.000000000000 0.000000000000 0.000000000000 Bohr 0.0 +[INPUT] ---------------- BASIS SET ---------------- +[INPUT] l, kappa, [nprim/nctr], expnt, c_1 c_2 ... +[INPUT] N +[INPUT] 0 0 [9 /2 ] 9046 0.0007 -0.000153 + 1357 0.005389 -0.001208 + 309.3 0.027406 -0.005992 + 87.73 0.103207 -0.024544 + 28.56 0.278723 -0.067459 + 10.21 0.44854 -0.158078 + 3.838 0.278238 -0.121831 + 0.7466 0.01544 0.549003 + 0.2248 -0.002864 0.578815 +[INPUT] 0 0 [1 /1 ] 0.2248 1 +[INPUT] 0 0 [1 /1 ] 0.06124 1 +[INPUT] 1 0 [4 /1 ] 13.55 0.039919 + 2.917 0.217169 + 0.7973 0.510319 + 0.2185 0.462214 +[INPUT] 1 0 [1 /1 ] 0.2185 1 +[INPUT] 1 0 [1 /1 ] 0.05611 1 +[INPUT] 2 0 [1 /1 ] 0.817 1 +[INPUT] 2 0 [1 /1 ] 0.23 1 + +nuclear repulsion = 0 +point group symmetry = SO3, use subgroup D2h +symmetry origin: [0. 0. 0.] +symmetry axis x: [1. 0. 0.] +symmetry axis y: [0. 1. 0.] +symmetry axis z: [0. 0. 1.] +num. orbitals of irrep Ag = 8 +num. orbitals of irrep B1g = 2 +num. orbitals of irrep B2g = 2 +num. orbitals of irrep B3g = 2 +num. orbitals of irrep B1u = 3 +num. orbitals of irrep B2u = 3 +num. orbitals of irrep B3u = 3 +number of shells = 8 +number of NR pGTOs = 39 +number of NR cGTOs = 23 +basis = {'N': [[0, [9046.0, 0.0007, -0.000153], [1357.0, 0.005389, -0.001208], [309.3, 0.027406, -0.005992], [87.73, 0.103207, -0.024544], [28.56, 0.278723, -0.067459], [10.21, 0.44854, -0.158078], [3.838, 0.278238, -0.121831], [0.7466, 0.01544, 0.549003], [0.2248, -0.002864, 0.578815]], [0, [0.2248, 1.0]], [0, [0.06124, 1.0]], [1, [13.55, 0.039919], [2.917, 0.217169], [0.7973, 0.510319], [0.2185, 0.462214]], [1, [0.2185, 1.0]], [1, [0.05611, 1.0]], [2, [0.817, 1.0]], [2, [0.23, 1.0]]]} +ecp = {} +bas 0, expnt(s) = [9.046e+03 1.357e+03 3.093e+02 8.773e+01 2.856e+01 1.021e+01 3.838e+00 + 7.466e-01 2.248e-01] +bas 1, expnt(s) = [0.2248] +bas 2, expnt(s) = [0.06124] +bas 3, expnt(s) = [13.55 2.917 0.7973 0.2185] +bas 4, expnt(s) = [0.2185] +bas 5, expnt(s) = [0.05611] +bas 6, expnt(s) = [0.817] +bas 7, expnt(s) = [0.23] +CPU time: 0.99 +arg.atm = [[ 7 20 1 23 0 0]] +arg.bas = [[ 0 0 9 2 0 24 33 0] + [ 0 0 1 1 0 51 52 0] + [ 0 0 1 1 0 53 54 0] + [ 0 1 4 1 0 55 59 0] + [ 0 1 1 1 0 63 64 0] + [ 0 1 1 1 0 65 66 0] + [ 0 2 1 1 0 67 68 0] + [ 0 2 1 1 0 69 70 0]] +arg.env = [ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 + 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 + 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 + 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 + 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 + 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 + 9.04600000e+03 1.35700000e+03 3.09300000e+02 8.77300000e+01 + 2.85600000e+01 1.02100000e+01 3.83800000e+00 7.46600000e-01 + 2.24800000e-01 1.64042177e+00 3.04409439e+00 5.10676225e+00 + 7.47455423e+00 8.69974465e+00 6.47270078e+00 1.92757026e+00 + 3.13312939e-02 -2.36230130e-03 -3.58549285e-01 -6.82365109e-01 + -1.11653344e+00 -1.77754839e+00 -2.10558871e+00 -2.28115991e+00 + -8.44017650e-01 1.11405261e+00 4.77421529e-01 2.24800000e-01 + 8.24825833e-01 6.12400000e-02 3.11022216e-01 1.35500000e+01 + 2.91700000e+00 7.97300000e-01 2.18500000e-01 3.02752891e+00 + 2.41519886e+00 1.12163995e+00 2.01438243e-01 2.18500000e-01 + 4.35811508e-01 5.61100000e-02 7.96681493e-02 8.17000000e-01 + 1.83196843e+00 2.30000000e-01 1.99321019e-01] +ecpbas = [] + + +******** ******** +method = SymAdaptedUHF +initial guess = atom +damping factor = 0 +level_shift factor = 0 +DIIS = +diis_start_cycle = 1 +diis_space = 8 +diis_damp = 0 +SCF conv_tol = 1e-14 +SCF conv_tol_grad = None +SCF ddm_tol = 1e-15 +SCF max_cycles = 9999 +direct_scf = False +chkfile to save SCF result = out.chk +max_memory 4000 MB (current use 85 MB) +number electrons alpha = 5 beta = 2 +irrep_nelec {'Ag': 4, 'B3u': 1, 'B2u': 1, 'B1u': 1} +Freeze 7 electrons in irreps ['Ag', 'B3u', 'B2u', 'B1u'] + 0 free electrons in irreps B1g B2g B3g +cond(S) = 88.23255039944318 +Set gradient conv threshold to 1e-07 +Spherically averaged atomic HF for {'N'} + + +******** ******** +method = CustomAtomSphAverageRHF +initial guess = minao +damping factor = 0 +level_shift factor = 0 +DIIS = +diis_start_cycle = 1 +diis_space = 8 +diis_damp = 0 +SCF conv_tol = 1e-09 +SCF conv_tol_grad = None +SCF ddm_tol = 1e-10 +SCF max_cycles = 100 +direct_scf = False +chkfile to save SCF result = /tmp/tmpxpklc9ve +max_memory 4000 MB (current use 86 MB) +atom = N +Set gradient conv threshold to 3.16228e-05 +Initial guess from minao. +Nelec from initial guess = 6.998830474197233 +E1 = -74.23914991285118 E_coul = 20.45735422537929 +init E= -53.7817956874719 +l = 0 e_0 = -15.5387546 +l = 0 e_1 = -0.914097449 +l = 0 e_2 = 0.153713476 +l = 0 e_3 = 1.37196991 +l = 1 e_0 = -0.166064547 +l = 1 e_1 = 0.175566151 +l = 1 e_2 = 1.13819897 +l = 2 e_0 = 0.691314519 +l = 2 e_1 = 2.49882579 + CPU time for initialize scf 10.66 sec, wall time 1.72 sec +l = 0 e_0 = -15.5387546 +l = 0 e_1 = -0.914097449 +l = 0 e_2 = 0.153713476 +l = 0 e_3 = 1.37196991 +l = 1 e_0 = -0.166064547 +l = 1 e_1 = 0.175566151 +l = 1 e_2 = 1.13819897 +l = 2 e_0 = 0.691314519 +l = 2 e_1 = 2.49882579 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -72.54049767912305 E_coul = 18.7103908175359 +cycle= 1 E= -53.8301068615872 delta_E= -0.0483 |g|= 0 |ddm|= 0.397 + CPU time for cycle= 1 1.89 sec, wall time 0.30 sec +diis-norm(errvec)=0.260557 +diis-c [-0.06788971 1. ] +l = 0 e_0 = -15.9940735 +l = 0 e_1 = -1.09872612 +l = 0 e_2 = 0.129031889 +l = 0 e_3 = 1.2418988 +l = 1 e_0 = -0.317483606 +l = 1 e_1 = 0.157761231 +l = 1 e_2 = 1.00176589 +l = 2 e_0 = 0.640229144 +l = 2 e_1 = 2.33993257 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -73.41806704784825 E_coul = 19.57832356024569 +cycle= 2 E= -53.8397434876026 delta_E= -0.00964 |g|= 0 |ddm|= 0.436 + CPU time for cycle= 2 4.24 sec, wall time 0.79 sec +diis-norm(errvec)=0.105875 +diis-c [-5.89599037e-04 2.84303569e-01 7.15696431e-01] +l = 0 e_0 = -15.8285411 +l = 0 e_1 = -1.03608023 +l = 0 e_2 = 0.13748539 +l = 0 e_3 = 1.28594555 +l = 1 e_0 = -0.261182486 +l = 1 e_1 = 0.165046201 +l = 1 e_2 = 1.05212377 +l = 2 e_0 = 0.6588248 +l = 2 e_1 = 2.39808118 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -73.12168469609958 E_coul = 19.279098704798262 +cycle= 3 E= -53.8425859913013 delta_E= -0.00284 |g|= 0 |ddm|= 0.0974 + CPU time for cycle= 3 4.79 sec, wall time 0.71 sec +diis-norm(errvec)=0.0112253 +diis-c [-1.62028534e-06 -9.99080254e-02 -1.29889418e-01 1.22979744e+00] +l = 0 e_0 = -15.8366919 +l = 0 e_1 = -1.04058211 +l = 0 e_2 = 0.137004411 +l = 0 e_3 = 1.28331066 +l = 1 e_0 = -0.263501946 +l = 1 e_1 = 0.164910311 +l = 1 e_2 = 1.05025053 +l = 2 e_0 = 0.658060396 +l = 2 e_1 = 2.39564485 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -73.13711053379849 E_coul = 19.29450595843005 +cycle= 4 E= -53.8426045753684 delta_E= -1.86e-05 |g|= 0 |ddm|= 0.0229 + CPU time for cycle= 4 4.57 sec, wall time 0.79 sec +diis-norm(errvec)=0.000610928 +diis-c [-1.42439838e-08 3.08092896e-03 6.34281718e-03 -7.54204222e-02 + 1.06599668e+00] +l = 0 e_0 = -15.837082 +l = 0 e_1 = -1.04086367 +l = 0 e_2 = 0.136887696 +l = 0 e_3 = 1.28301244 +l = 1 e_0 = -0.263687448 +l = 1 e_1 = 0.164828545 +l = 1 e_2 = 1.0499663 +l = 2 e_0 = 0.657894731 +l = 2 e_1 = 2.39532464 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -73.13826526880835 E_coul = 19.29566062872181 +cycle= 5 E= -53.8426046400865 delta_E= -6.47e-08 |g|= 0 |ddm|= 0.00102 + CPU time for cycle= 5 4.67 sec, wall time 0.80 sec +diis-norm(errvec)=1.1181e-05 +diis-c [-1.16701082e-11 2.66632124e-04 1.31418559e-04 -1.24296349e-03 + -6.73654200e-02 1.06821033e+00] +l = 0 e_0 = -15.8370799 +l = 0 e_1 = -1.04086778 +l = 0 e_2 = 0.136886364 +l = 0 e_3 = 1.28301199 +l = 1 e_0 = -0.263690114 +l = 1 e_1 = 0.16482884 +l = 1 e_2 = 1.04996609 +l = 2 e_0 = 0.657892667 +l = 2 e_1 = 2.39532316 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -73.1382411729253 E_coul = 19.295636532765652 +cycle= 6 E= -53.8426046401596 delta_E= -7.31e-11 |g|= 0 |ddm|= 8.51e-06 + CPU time for cycle= 6 4.56 sec, wall time 0.80 sec +diis-norm(errvec)=3.88963e-07 +diis-c [-2.84541369e-16 -2.07037839e-06 1.53684781e-05 -1.30004534e-04 + 5.17340654e-03 -8.90442220e-02 1.08398752e+00] +l = 0 e_0 = -15.8370804 +l = 0 e_1 = -1.0408682 +l = 0 e_2 = 0.136886329 +l = 0 e_3 = 1.28301192 +l = 1 e_0 = -0.263690432 +l = 1 e_1 = 0.164828861 +l = 1 e_2 = 1.04996597 +l = 2 e_0 = 0.657892556 +l = 2 e_1 = 2.39532295 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -73.13824084052632 E_coul = 19.295636200366488 +cycle= 7 E= -53.8426046401598 delta_E= -1.85e-13 |g|= 0 |ddm|= 2.97e-07 + CPU time for cycle= 7 4.60 sec, wall time 0.71 sec +diis-norm(errvec)=5.52723e-09 +Linear dependence found in DIIS error vectors. +diis-c [-9.54397622e-16 -8.70509661e-07 7.15447752e-06 -6.06280448e-05 + 2.36966107e-03 -4.07629967e-02 4.96522688e-01 5.41924991e-01] +l = 0 e_0 = -15.8370804 +l = 0 e_1 = -1.0408682 +l = 0 e_2 = 0.136886328 +l = 0 e_3 = 1.28301192 +l = 1 e_0 = -0.263690434 +l = 1 e_1 = 0.164828861 +l = 1 e_2 = 1.04996597 +l = 2 e_0 = 0.657892555 +l = 2 e_1 = 2.39532295 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -73.13824084330032 E_coul = 19.295636203140603 +cycle= 8 E= -53.8426046401597 delta_E= 1.14e-13 |g|= 0 |ddm|= 5.2e-09 + CPU time for cycle= 8 4.49 sec, wall time 0.80 sec +diis-norm(errvec)=2.80852e-09 +Linear dependence found in DIIS error vectors. +diis-c [-8.02247280e-16 -5.38171088e-07 4.67901303e-06 -3.96827178e-05 + 1.53683310e-03 -2.64277939e-02 3.22013301e-01 3.51457659e-01 + 3.51455543e-01] +l = 0 e_0 = -15.8370804 +l = 0 e_1 = -1.0408682 +l = 0 e_2 = 0.136886328 +l = 0 e_3 = 1.28301192 +l = 1 e_0 = -0.263690434 +l = 1 e_1 = 0.164828861 +l = 1 e_2 = 1.04996597 +l = 2 e_0 = 0.657892555 +l = 2 e_1 = 2.39532295 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -73.13824084417546 E_coul = 19.295636204015718 +cycle= 9 E= -53.8426046401597 delta_E= -1.42e-14 |g|= 0 |ddm|= 1.7e-09 + CPU time for cycle= 9 4.54 sec, wall time 0.71 sec +diis-norm(errvec)=1.92065e-09 +Linear dependence found in DIIS error vectors. +diis-c [-2.46139605e-16 2.59654565e-01 3.86947486e-06 -3.31946110e-05 + 1.10216498e-03 -1.88786874e-02 2.38888725e-01 2.59616849e-01 + 2.59645708e-01] +l = 0 e_0 = -15.8370804 +l = 0 e_1 = -1.0408682 +l = 0 e_2 = 0.136886328 +l = 0 e_3 = 1.28301192 +l = 1 e_0 = -0.263690435 +l = 1 e_1 = 0.16482886 +l = 1 e_2 = 1.04996597 +l = 2 e_0 = 0.657892555 +l = 2 e_1 = 2.39532295 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -73.13824084681343 E_coul = 19.29563620665366 +cycle= 10 E= -53.8426046401598 delta_E= -3.55e-14 |g|= 0 |ddm|= 2.17e-09 + CPU time for cycle= 10 4.84 sec, wall time 0.80 sec +diis-norm(errvec)=8.75246e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.77784444e-16 2.49494697e-01 2.49407999e-01 1.95121596e-08 + -5.15410214e-06 -4.12814590e-05 2.96516961e-03 2.48841681e-01 + 2.49336869e-01] +l = 0 e_0 = -15.8370804 +l = 0 e_1 = -1.0408682 +l = 0 e_2 = 0.136886328 +l = 0 e_3 = 1.28301192 +l = 1 e_0 = -0.263690435 +l = 1 e_1 = 0.164828861 +l = 1 e_2 = 1.04996597 +l = 2 e_0 = 0.657892555 +l = 2 e_1 = 2.39532295 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -73.13824084515043 E_coul = 19.295636204990675 +cycle= 11 E= -53.8426046401598 delta_E= 7.11e-15 |g|= 0 |ddm|= 6.23e-10 + CPU time for cycle= 11 4.76 sec, wall time 0.80 sec +diis-norm(errvec)=5.80694e-10 +Linear dependence found in DIIS error vectors. +diis-c [ 5.28453128e-18 2.00335148e-01 2.00266237e-01 2.00525839e-01 + -3.09179763e-06 4.09791802e-05 -1.19969289e-03 1.99823345e-01 + 2.00211237e-01] +l = 0 e_0 = -15.8370804 +l = 0 e_1 = -1.0408682 +l = 0 e_2 = 0.136886328 +l = 0 e_3 = 1.28301192 +l = 1 e_0 = -0.263690436 +l = 1 e_1 = 0.164828861 +l = 1 e_2 = 1.04996597 +l = 2 e_0 = 0.657892555 +l = 2 e_1 = 2.39532295 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -73.1382408453689 E_coul = 19.295636205209135 +cycle= 12 E= -53.8426046401598 delta_E= 0 |g|= 0 |ddm|= 1.6e-10 + CPU time for cycle= 12 4.95 sec, wall time 0.80 sec +diis-norm(errvec)=4.18768e-10 +Linear dependence found in DIIS error vectors. +diis-c [-5.15090296e-17 1.67580197e-01 1.67879974e-01 1.68042940e-01 + 1.68119609e-01 1.28103902e-04 -5.33229715e-03 1.66310684e-01 + 1.67270790e-01] +l = 0 e_0 = -15.8370804 +l = 0 e_1 = -1.0408682 +l = 0 e_2 = 0.136886328 +l = 0 e_3 = 1.28301192 +l = 1 e_0 = -0.263690436 +l = 1 e_1 = 0.164828861 +l = 1 e_2 = 1.04996597 +l = 2 e_0 = 0.657892555 +l = 2 e_1 = 2.39532295 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -73.13824084635355 E_coul = 19.29563620619379 +cycle= 13 E= -53.8426046401598 delta_E= 0 |g|= 0 |ddm|= 2.6e-10 + CPU time for cycle= 13 4.64 sec, wall time 0.80 sec +diis-norm(errvec)=2.21179e-10 +Linear dependence found in DIIS error vectors. +diis-c [ 2.27046017e-16 1.43051068e-01 1.43161185e-01 1.43288101e-01 + 1.43333215e-01 1.43392277e-01 -1.50514489e-03 1.42387772e-01 + 1.42891527e-01] +l = 0 e_0 = -15.8370804 +l = 0 e_1 = -1.0408682 +l = 0 e_2 = 0.136886328 +l = 0 e_3 = 1.28301192 +l = 1 e_0 = -0.263690436 +l = 1 e_1 = 0.164828861 +l = 1 e_2 = 1.04996597 +l = 2 e_0 = 0.657892555 +l = 2 e_1 = 2.39532295 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -73.1382408471718 E_coul = 19.295636207012045 +cycle= 14 E= -53.8426046401598 delta_E= 7.11e-15 |g|= 0 |ddm|= 5.77e-10 + CPU time for cycle= 14 4.29 sec, wall time 0.71 sec +diis-norm(errvec)=3.77515e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +l = 0 e_0 = -15.8370804 +l = 0 e_1 = -1.0408682 +l = 0 e_2 = 0.136886328 +l = 0 e_3 = 1.28301192 +l = 1 e_0 = -0.263690436 +l = 1 e_1 = 0.164828861 +l = 1 e_2 = 1.04996597 +l = 2 e_0 = 0.657892555 +l = 2 e_1 = 2.39532295 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -73.13824084689547 E_coul = 19.295636206735693 +cycle= 15 E= -53.8426046401598 delta_E= -2.13e-14 |g|= 0 |ddm|= 2.45e-10 + CPU time for cycle= 15 4.91 sec, wall time 0.88 sec +diis-norm(errvec)=2.53868e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +l = 0 e_0 = -15.8370804 +l = 0 e_1 = -1.0408682 +l = 0 e_2 = 0.136886328 +l = 0 e_3 = 1.28301192 +l = 1 e_0 = -0.263690436 +l = 1 e_1 = 0.164828861 +l = 1 e_2 = 1.04996597 +l = 2 e_0 = 0.657892555 +l = 2 e_1 = 2.39532295 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -73.13824084636525 E_coul = 19.29563620620551 +cycle= 16 E= -53.8426046401597 delta_E= 4.26e-14 |g|= 0 |ddm|= 9.92e-11 + CPU time for cycle= 16 4.83 sec, wall time 0.80 sec +l = 0 e_0 = -15.8370804 +l = 0 e_1 = -1.0408682 +l = 0 e_2 = 0.136886328 +l = 0 e_3 = 1.28301192 +l = 1 e_0 = -0.263690436 +l = 1 e_1 = 0.164828861 +l = 1 e_2 = 1.04996597 +l = 2 e_0 = 0.657892555 +l = 2 e_1 = 2.39532295 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -73.13824084583257 E_coul = 19.29563620567281 +Extra cycle E= -53.8426046401598 delta_E= -2.84e-14 |g|= 0 |ddm|= 9.92e-11 + CPU time for scf_cycle 84.48 sec, wall time 14.01 sec + CPU time for SCF 84.48 sec, wall time 14.01 sec +Atomic HF for atom N converged. SCF energy = -53.8426046401598 + +Atom N, E = -53.8426046402 +Nelec from initial guess = (np.float64(3.5), np.float64(3.5)) +E1 = -73.13824084583257 Ecoul = 19.295636205672807 +init E= -53.8426046401598 + CPU time for initialize scf 93.00 sec, wall time 15.90 sec +alpha HOMO (B1u) = -0.263690435873539 LUMO (Ag) = 0.136886327564792 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.04086820030248 LUMO = 0.136886327564792 + mo_energy = [-15.83708036 -1.0408682 0.13688633 0.65789255 0.65789255 + 1.28301192 2.39532295 2.39532295] +alpha-B1g nocc = 0 + mo_energy = [0.65789255 2.39532295] +alpha-B2g nocc = 0 + mo_energy = [0.65789255 2.39532295] +alpha-B3g nocc = 0 + mo_energy = [0.65789255 2.39532295] +alpha-B1u nocc = 1 HOMO = -0.263690435873539 LUMO = 0.164828860620238 + mo_energy = [-0.26369044 0.16482886 1.04996597] +alpha-B2u nocc = 1 HOMO = -0.26369043587354 LUMO = 0.164828860620238 + mo_energy = [-0.26369044 0.16482886 1.04996597] +alpha-B3u nocc = 1 HOMO = -0.26369043587354 LUMO = 0.164828860620238 + mo_energy = [-0.26369044 0.16482886 1.04996597] +beta-Ag nocc = 2 HOMO = -1.04086820030248 LUMO = 0.136886327564792 + mo_energy = [-15.83708036 -1.0408682 0.13688633 0.65789255 0.65789255 + 1.28301192 2.39532295 2.39532295] +beta-B1g nocc = 0 + mo_energy = [0.65789255 2.39532295] +beta-B2g nocc = 0 + mo_energy = [0.65789255 2.39532295] +beta-B3g nocc = 0 + mo_energy = [0.65789255 2.39532295] +beta-B1u nocc = 0 + mo_energy = [-0.26369044 0.16482886 1.04996597] +beta-B2u nocc = 0 + mo_energy = [-0.26369044 0.16482886 1.04996597] +beta-B3u nocc = 0 + mo_energy = [-0.26369044 0.16482886 1.04996597] +multiplicity = 3.75 2S+1 = 4 +E1 = -73.13824084606837 Ecoul = 18.781006128593496 +cycle= 1 E= -54.3572347174749 delta_E= -0.515 |g|= 0.178 |ddm|= 0.402 + CPU time for cycle= 1 5.13 sec, wall time 0.80 sec +diis-norm(errvec)=0.251652 +diis-c [-0.0633289 1. ] +alpha HOMO (B1u) = -0.616214965241207 LUMO (Ag) = 0.121145685195378 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.23260480710134 LUMO = 0.121145685195378 + mo_energy = [-15.87233523 -1.23260481 0.12114569 0.61783026 0.61783026 + 1.2347195 2.31775892 2.31775892] +alpha-B1g nocc = 0 + mo_energy = [0.61783026 2.31775892] +alpha-B2g nocc = 0 + mo_energy = [0.61783026 2.31775892] +alpha-B3g nocc = 0 + mo_energy = [0.61783026 2.31775892] +alpha-B1u nocc = 1 HOMO = -0.616214965241207 LUMO = 0.148105524696873 + mo_energy = [-0.61621497 0.14810552 0.98154982] +alpha-B2u nocc = 1 HOMO = -0.616214965241207 LUMO = 0.148105524696873 + mo_energy = [-0.61621497 0.14810552 0.98154982] +alpha-B3u nocc = 1 HOMO = -0.616214965241207 LUMO = 0.148105524696873 + mo_energy = [-0.61621497 0.14810552 0.98154982] +beta-Ag nocc = 2 HOMO = -0.849463150124142 LUMO = 0.152173861823869 + mo_energy = [-15.80209001 -0.84946315 0.15217386 0.69656201 0.69656201 + 1.33235351 2.47427981 2.47427981] +beta-B1g nocc = 0 + mo_energy = [0.69656201 2.47427981] +beta-B2g nocc = 0 + mo_energy = [0.69656201 2.47427981] +beta-B3g nocc = 0 + mo_energy = [0.69656201 2.47427981] +beta-B1u nocc = 0 + mo_energy = [0.04567657 0.21343101 1.12966083] +beta-B2u nocc = 0 + mo_energy = [0.04567657 0.21343101 1.12966083] +beta-B3u nocc = 0 + mo_energy = [0.04567657 0.21343101 1.12966083] +multiplicity = 3.7506742 2S+1 = 4.0003371 +E1 = -73.9208880574501 Ecoul = 19.531688395974957 +cycle= 2 E= -54.3891996614751 delta_E= -0.032 |g|= 0.0636 |ddm|= 0.184 + CPU time for cycle= 2 10.83 sec, wall time 1.80 sec +diis-norm(errvec)=0.0899207 +diis-c [-0.00805124 0.02437251 0.97562749] +alpha HOMO (B1u) = -0.564960935152397 LUMO (Ag) = 0.136413560693114 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1631352960948 LUMO = 0.136413560693114 + mo_energy = [-15.67750636 -1.1631353 0.13641356 0.6478762 0.6478762 + 1.28940433 2.38210762 2.38210762] +alpha-B1g nocc = 0 + mo_energy = [0.6478762 2.38210762] +alpha-B2g nocc = 0 + mo_energy = [0.6478762 2.38210762] +alpha-B3g nocc = 0 + mo_energy = [0.6478762 2.38210762] +alpha-B1u nocc = 1 HOMO = -0.564960935152397 LUMO = 0.155364247015312 + mo_energy = [-0.56496094 0.15536425 1.03159215] +alpha-B2u nocc = 1 HOMO = -0.564960935152398 LUMO = 0.155364247015311 + mo_energy = [-0.56496094 0.15536425 1.03159215] +alpha-B3u nocc = 1 HOMO = -0.564960935152398 LUMO = 0.155364247015312 + mo_energy = [-0.56496094 0.15536425 1.03159215] +beta-Ag nocc = 2 HOMO = -0.749676477316787 LUMO = 0.161575131803688 + mo_energy = [-15.59289728 -0.74967648 0.16157513 0.71484104 0.71484104 + 1.39896293 2.55538205 2.55538205] +beta-B1g nocc = 0 + mo_energy = [0.71484104 2.55538205] +beta-B2g nocc = 0 + mo_energy = [0.71484104 2.55538205] +beta-B3g nocc = 0 + mo_energy = [0.71484104 2.55538205] +beta-B1u nocc = 0 + mo_energy = [0.08222148 0.26031248 1.21503278] +beta-B2u nocc = 0 + mo_energy = [0.08222148 0.26031248 1.21503278] +beta-B3u nocc = 0 + mo_energy = [0.08222148 0.26031248 1.21503278] +multiplicity = 3.7532117 2S+1 = 4.0016055 +E1 = -73.87648977731924 Ecoul = 19.484011195819757 +cycle= 3 E= -54.3924785814995 delta_E= -0.00328 |g|= 0.0228 |ddm|= 0.173 + CPU time for cycle= 3 10.58 sec, wall time 1.80 sec +diis-norm(errvec)=0.032209 +diis-c [-1.87937913e-04 -8.49732259e-02 -3.35387223e-01 1.42036045e+00] +alpha HOMO (B3u) = -0.569273746907578 LUMO (Ag) = 0.139606177167122 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16249598188289 LUMO = 0.139606177167122 + mo_energy = [-15.67769386 -1.16249598 0.13960618 0.65280972 0.65280972 + 1.29300134 2.38371401 2.38371401] +alpha-B1g nocc = 0 + mo_energy = [0.65280972 2.38371401] +alpha-B2g nocc = 0 + mo_energy = [0.65280972 2.38371401] +alpha-B3g nocc = 0 + mo_energy = [0.65280972 2.38371401] +alpha-B1u nocc = 1 HOMO = -0.56927374690758 LUMO = 0.156165243542294 + mo_energy = [-0.56927375 0.15616524 1.03208867] +alpha-B2u nocc = 1 HOMO = -0.569273746907581 LUMO = 0.156165243542293 + mo_energy = [-0.56927375 0.15616524 1.03208867] +alpha-B3u nocc = 1 HOMO = -0.569273746907578 LUMO = 0.156165243542294 + mo_energy = [-0.56927375 0.15616524 1.03208867] +beta-Ag nocc = 2 HOMO = -0.731490150971935 LUMO = 0.164650581947052 + mo_energy = [-15.58724513 -0.73149015 0.16465058 0.71623693 0.71623693 + 1.41126609 2.56232423 2.56232423] +beta-B1g nocc = 0 + mo_energy = [0.71623693 2.56232423] +beta-B2g nocc = 0 + mo_energy = [0.71623693 2.56232423] +beta-B3g nocc = 0 + mo_energy = [0.71623693 2.56232423] +beta-B1u nocc = 0 + mo_energy = [0.08316821 0.26525853 1.22201252] +beta-B2u nocc = 0 + mo_energy = [0.08316821 0.26525853 1.22201252] +beta-B3u nocc = 0 + mo_energy = [0.08316821 0.26525853 1.22201252] +multiplicity = 3.7563035 2S+1 = 4.0031505 +E1 = -73.90658725090493 Ecoul = 19.513416828285937 +cycle= 4 E= -54.393170422619 delta_E= -0.000692 |g|= 0.0035 |ddm|= 0.0846 + CPU time for cycle= 4 10.52 sec, wall time 1.71 sec +diis-norm(errvec)=0.00495393 +diis-c [-5.73722716e-06 1.60095245e-02 1.14471488e-01 -4.89132468e-01 + 1.35865146e+00] +alpha HOMO (B1u) = -0.570523665074809 LUMO (Ag) = 0.138994300377052 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1649018547193 LUMO = 0.138994300377052 + mo_energy = [-15.67982364 -1.16490185 0.1389943 0.65224753 0.65224753 + 1.29135699 2.38192482 2.38192482] +alpha-B1g nocc = 0 + mo_energy = [0.65224753 2.38192482] +alpha-B2g nocc = 0 + mo_energy = [0.65224753 2.38192482] +alpha-B3g nocc = 0 + mo_energy = [0.65224753 2.38192482] +alpha-B1u nocc = 1 HOMO = -0.570523665074809 LUMO = 0.155611055304251 + mo_energy = [-0.57052367 0.15561106 1.03049727] +alpha-B2u nocc = 1 HOMO = -0.57052366507481 LUMO = 0.155611055304251 + mo_energy = [-0.57052367 0.15561106 1.03049727] +alpha-B3u nocc = 1 HOMO = -0.57052366507481 LUMO = 0.155611055304252 + mo_energy = [-0.57052367 0.15561106 1.03049727] +beta-Ag nocc = 2 HOMO = -0.730578601170013 LUMO = 0.164443215929461 + mo_energy = [-15.58787098 -0.7305786 0.16444322 0.71511807 0.71511807 + 1.41063253 2.56088299 2.56088299] +beta-B1g nocc = 0 + mo_energy = [0.71511807 2.56088299] +beta-B2g nocc = 0 + mo_energy = [0.71511807 2.56088299] +beta-B3g nocc = 0 + mo_energy = [0.71511807 2.56088299] +beta-B1u nocc = 0 + mo_energy = [0.08225972 0.2646479 1.22104951] +beta-B2u nocc = 0 + mo_energy = [0.08225972 0.2646479 1.22104951] +beta-B3u nocc = 0 + mo_energy = [0.08225972 0.2646479 1.22104951] +multiplicity = 3.7570219 2S+1 = 4.0035094 +E1 = -73.91265039054585 Ecoul = 19.519467147893238 +cycle= 5 E= -54.3931832426526 delta_E= -1.28e-05 |g|= 0.000365 |ddm|= 0.00838 + CPU time for cycle= 5 10.44 sec, wall time 1.79 sec +diis-norm(errvec)=0.000516856 +diis-c [-1.70959051e-08 2.47043925e-04 -1.26045169e-02 4.96654328e-02 + -2.25550325e-01 1.18824237e+00] +alpha HOMO (B1u) = -0.570533030228585 LUMO (Ag) = 0.138979985957056 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16501298890082 LUMO = 0.138979985957056 + mo_energy = [-15.67966561 -1.16501299 0.13897999 0.65226086 0.65226086 + 1.29132974 2.38199001 2.38199001] +alpha-B1g nocc = 0 + mo_energy = [0.65226086 2.38199001] +alpha-B2g nocc = 0 + mo_energy = [0.65226086 2.38199001] +alpha-B3g nocc = 0 + mo_energy = [0.65226086 2.38199001] +alpha-B1u nocc = 1 HOMO = -0.570533030228585 LUMO = 0.155663507413379 + mo_energy = [-0.57053303 0.15566351 1.03056645] +alpha-B2u nocc = 1 HOMO = -0.570533030228585 LUMO = 0.155663507413378 + mo_energy = [-0.57053303 0.15566351 1.03056645] +alpha-B3u nocc = 1 HOMO = -0.570533030228585 LUMO = 0.155663507413378 + mo_energy = [-0.57053303 0.15566351 1.03056645] +beta-Ag nocc = 2 HOMO = -0.730523514346441 LUMO = 0.164497407766563 + mo_energy = [-15.58765254 -0.73052351 0.16449741 0.71512604 0.71512604 + 1.41079254 2.56095806 2.56095806] +beta-B1g nocc = 0 + mo_energy = [0.71512604 2.56095806] +beta-B2g nocc = 0 + mo_energy = [0.71512604 2.56095806] +beta-B3g nocc = 0 + mo_energy = [0.71512604 2.56095806] +beta-B1u nocc = 0 + mo_energy = [0.08227114 0.26470008 1.22115783] +beta-B2u nocc = 0 + mo_energy = [0.08227114 0.26470008 1.22115783] +beta-B3u nocc = 0 + mo_energy = [0.08227114 0.26470008 1.22115783] +multiplicity = 3.757075 2S+1 = 4.003536 +E1 = -73.91190631924736 Ecoul = 19.51872293003342 +cycle= 6 E= -54.3931833892139 delta_E= -1.47e-07 |g|= 1.73e-05 |ddm|= 0.00104 + CPU time for cycle= 6 10.54 sec, wall time 1.71 sec +diis-norm(errvec)=2.45286e-05 +diis-c [-1.64904232e-10 -7.04026798e-05 1.94168787e-03 -7.25931188e-03 + 3.57389575e-02 -2.00697870e-01 1.17034694e+00] +alpha HOMO (B1u) = -0.570533688849134 LUMO (Ag) = 0.138978862218311 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16501563720171 LUMO = 0.138978862218311 + mo_energy = [-15.67966994 -1.16501564 0.13897886 0.65225967 0.65225967 + 1.2913269 2.38198948 2.38198948] +alpha-B1g nocc = 0 + mo_energy = [0.65225967 2.38198948] +alpha-B2g nocc = 0 + mo_energy = [0.65225967 2.38198948] +alpha-B3g nocc = 0 + mo_energy = [0.65225967 2.38198948] +alpha-B1u nocc = 1 HOMO = -0.570533688849134 LUMO = 0.155663801642743 + mo_energy = [-0.57053369 0.1556638 1.03056709] +alpha-B2u nocc = 1 HOMO = -0.570533688849134 LUMO = 0.155663801642743 + mo_energy = [-0.57053369 0.1556638 1.03056709] +alpha-B3u nocc = 1 HOMO = -0.570533688849135 LUMO = 0.155663801642743 + mo_energy = [-0.57053369 0.1556638 1.03056709] +beta-Ag nocc = 2 HOMO = -0.730523547490656 LUMO = 0.164494339364448 + mo_energy = [-15.58765966 -0.73052355 0.16449434 0.71512622 0.71512622 + 1.41078571 2.56095512 2.56095512] +beta-B1g nocc = 0 + mo_energy = [0.71512622 2.56095512] +beta-B2g nocc = 0 + mo_energy = [0.71512622 2.56095512] +beta-B3g nocc = 0 + mo_energy = [0.71512622 2.56095512] +beta-B1u nocc = 0 + mo_energy = [0.08227251 0.26469696 1.22115461] +beta-B2u nocc = 0 + mo_energy = [0.08227251 0.26469696 1.22115461] +beta-B3u nocc = 0 + mo_energy = [0.08227251 0.26469696 1.22115461] +multiplicity = 3.7570722 2S+1 = 4.0035345 +E1 = -73.91190561477738 Ecoul = 19.518722225138962 +cycle= 7 E= -54.3931833896384 delta_E= -4.24e-10 |g|= 1.56e-06 |ddm|= 2.89e-05 + CPU time for cycle= 7 11.39 sec, wall time 2.21 sec +diis-norm(errvec)=2.21166e-06 +diis-c [-1.53870629e-13 5.10971321e-06 -1.77069258e-04 6.42351171e-04 + -2.86610457e-03 1.72848358e-02 -1.58206292e-01 1.14331717e+00] +alpha HOMO (B2u) = -0.570532157510374 LUMO (Ag) = 0.138978818776044 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16501421866911 LUMO = 0.138978818776044 + mo_energy = [-15.67966814 -1.16501422 0.13897882 0.6522599 0.6522599 + 1.29132759 2.38199046 2.38199046] +alpha-B1g nocc = 0 + mo_energy = [0.6522599 2.38199046] +alpha-B2g nocc = 0 + mo_energy = [0.6522599 2.38199046] +alpha-B3g nocc = 0 + mo_energy = [0.6522599 2.38199046] +alpha-B1u nocc = 1 HOMO = -0.570532157510375 LUMO = 0.155663698250169 + mo_energy = [-0.57053216 0.1556637 1.03056749] +alpha-B2u nocc = 1 HOMO = -0.570532157510374 LUMO = 0.155663698250168 + mo_energy = [-0.57053216 0.1556637 1.03056749] +alpha-B3u nocc = 1 HOMO = -0.570532157510376 LUMO = 0.155663698250169 + mo_energy = [-0.57053216 0.1556637 1.03056749] +beta-Ag nocc = 2 HOMO = -0.730525107941556 LUMO = 0.164494656696035 + mo_energy = [-15.58765768 -0.73052511 0.16449466 0.71512654 0.71512654 + 1.41078688 2.5609557 2.5609557 ] +beta-B1g nocc = 0 + mo_energy = [0.71512654 2.5609557 ] +beta-B2g nocc = 0 + mo_energy = [0.71512654 2.5609557 ] +beta-B3g nocc = 0 + mo_energy = [0.71512654 2.5609557 ] +beta-B1u nocc = 0 + mo_energy = [0.08227292 0.26469704 1.22115546] +beta-B2u nocc = 0 + mo_energy = [0.08227292 0.26469704 1.22115546] +beta-B3u nocc = 0 + mo_energy = [0.08227292 0.26469704 1.22115546] +multiplicity = 3.7570718 2S+1 = 4.0035344 +E1 = -73.91190493642772 Ecoul = 19.518721546785713 +cycle= 8 E= -54.393183389642 delta_E= -3.58e-12 |g|= 5.54e-08 |ddm|= 3.09e-06 + CPU time for cycle= 8 10.53 sec, wall time 1.68 sec +diis-norm(errvec)=7.83555e-08 +diis-c [-2.37621279e-15 -4.71463993e-07 1.71667767e-05 -6.03211790e-05 + 2.59971743e-04 -1.65979331e-03 1.62037470e-02 -1.34652511e-01 + 1.11989221e+00] +alpha HOMO (B2u) = -0.570532218275949 LUMO (Ag) = 0.138978810615743 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16501425998878 LUMO = 0.138978810615743 + mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 + 1.29132757 2.38199042 2.38199042] +alpha-B1g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B2g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B3g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B1u nocc = 1 HOMO = -0.57053221827595 LUMO = 0.155663702384678 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B2u nocc = 1 HOMO = -0.570532218275949 LUMO = 0.155663702384678 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B3u nocc = 1 HOMO = -0.57053221827595 LUMO = 0.155663702384678 + mo_energy = [-0.57053222 0.1556637 1.03056747] +beta-Ag nocc = 2 HOMO = -0.730525013336993 LUMO = 0.164494616992496 + mo_energy = [-15.58765773 -0.73052501 0.16449462 0.71512652 0.71512652 + 1.41078678 2.56095567 2.56095567] +beta-B1g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B2g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B3g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B1u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B2u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B3u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +multiplicity = 3.7570718 2S+1 = 4.0035344 +E1 = -73.91190492980172 Ecoul = 19.518721540159707 +cycle= 9 E= -54.393183389642 delta_E= -1.42e-14 |g|= 5.03e-09 |ddm|= 5.76e-08 + CPU time for cycle= 9 10.33 sec, wall time 1.71 sec +diis-norm(errvec)=7.11634e-09 +Linear dependence found in DIIS error vectors. +diis-c [-8.18329671e-16 5.36287907e-01 4.04097611e-06 -1.39554252e-05 + 5.23156907e-05 -3.43214890e-04 3.99137764e-03 -3.98206769e-02 + 4.99842206e-01] +alpha HOMO (B2u) = -0.570532216110589 LUMO (Ag) = 0.138978809850746 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16501425859385 LUMO = 0.138978809850746 + mo_energy = [-15.6796682 -1.16501426 0.13897881 0.65225988 0.65225988 + 1.29132757 2.38199042 2.38199042] +alpha-B1g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B2g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B3g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B1u nocc = 1 HOMO = -0.570532216110589 LUMO = 0.155663701401304 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B2u nocc = 1 HOMO = -0.570532216110589 LUMO = 0.155663701401303 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B3u nocc = 1 HOMO = -0.570532216110589 LUMO = 0.155663701401303 + mo_energy = [-0.57053222 0.1556637 1.03056747] +beta-Ag nocc = 2 HOMO = -0.73052502395118 LUMO = 0.164494619066598 + mo_energy = [-15.58765773 -0.73052502 0.16449462 0.71512652 0.71512652 + 1.41078679 2.56095567 2.56095567] +beta-B1g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B2g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B3g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B1u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B2u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B3u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +multiplicity = 3.7570718 2S+1 = 4.0035344 +E1 = -73.91190493049812 Ecoul = 19.518721540856134 +cycle= 10 E= -54.393183389642 delta_E= 2.84e-14 |g|= 3.73e-09 |ddm|= 4.88e-09 + CPU time for cycle= 10 10.68 sec, wall time 1.79 sec +diis-norm(errvec)=5.27878e-09 +Linear dependence found in DIIS error vectors. +diis-c [-4.83403076e-16 3.41777780e-01 3.41944939e-01 7.41785873e-07 + -6.47478741e-06 -4.75774015e-07 7.88818166e-04 -1.39155432e-02 + 3.29410215e-01] +alpha HOMO (B2u) = -0.570532214361883 LUMO (Ag) = 0.138978810212891 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16501425626861 LUMO = 0.138978810212891 + mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 + 1.29132757 2.38199043 2.38199043] +alpha-B1g nocc = 0 + mo_energy = [0.65225988 2.38199043] +alpha-B2g nocc = 0 + mo_energy = [0.65225988 2.38199043] +alpha-B3g nocc = 0 + mo_energy = [0.65225988 2.38199043] +alpha-B1u nocc = 1 HOMO = -0.570532214361884 LUMO = 0.155663701735511 + mo_energy = [-0.57053221 0.1556637 1.03056747] +alpha-B2u nocc = 1 HOMO = -0.570532214361883 LUMO = 0.155663701735511 + mo_energy = [-0.57053221 0.1556637 1.03056747] +alpha-B3u nocc = 1 HOMO = -0.570532214361883 LUMO = 0.155663701735511 + mo_energy = [-0.57053221 0.1556637 1.03056747] +beta-Ag nocc = 2 HOMO = -0.730525025322788 LUMO = 0.164494620095385 + mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 + 1.41078679 2.56095567 2.56095567] +beta-B1g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B2g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B3g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B1u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B2u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B3u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +multiplicity = 3.7570718 2S+1 = 4.0035344 +E1 = -73.91190492456573 Ecoul = 19.518721534923742 +cycle= 11 E= -54.393183389642 delta_E= 0 |g|= 3.02e-09 |ddm|= 3.47e-09 + CPU time for cycle= 11 10.94 sec, wall time 1.81 sec +diis-norm(errvec)=4.26405e-09 +Linear dependence found in DIIS error vectors. +diis-c [-4.31882271e-16 2.51835615e-01 2.51947239e-01 2.52124454e-01 + -1.12364646e-06 -7.36051997e-06 6.77908584e-05 -4.61043736e-03 + 2.48643823e-01] +alpha HOMO (B2u) = -0.570532215188628 LUMO (Ag) = 0.138978810375414 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16501425656156 LUMO = 0.138978810375414 + mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 + 1.29132757 2.38199042 2.38199042] +alpha-B1g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B2g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B3g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B1u nocc = 1 HOMO = -0.570532215188629 LUMO = 0.155663701749166 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B2u nocc = 1 HOMO = -0.570532215188628 LUMO = 0.155663701749166 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B3u nocc = 1 HOMO = -0.570532215188628 LUMO = 0.155663701749166 + mo_energy = [-0.57053222 0.1556637 1.03056747] +beta-Ag nocc = 2 HOMO = -0.730525024688466 LUMO = 0.164494620310427 + mo_energy = [-15.58765773 -0.73052502 0.16449462 0.71512652 0.71512652 + 1.41078679 2.56095567 2.56095567] +beta-B1g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B2g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B3g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B1u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B2u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B3u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +multiplicity = 3.7570718 2S+1 = 4.0035344 +E1 = -73.91190492717907 Ecoul = 19.518721537537076 +cycle= 12 E= -54.393183389642 delta_E= 0 |g|= 3.34e-09 |ddm|= 6.19e-09 + CPU time for cycle= 12 10.59 sec, wall time 1.79 sec +diis-norm(errvec)=4.71836e-09 +Linear dependence found in DIIS error vectors. +diis-c [-3.09801349e-16 2.00543590e-01 2.00590326e-01 2.00850729e-01 + 2.00835329e-01 -9.52846275e-06 -5.26829672e-06 -2.35340863e-03 + 1.99548231e-01] +alpha HOMO (B2u) = -0.570532215607634 LUMO (Ag) = 0.138978810159103 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1650142570395 LUMO = 0.138978810159103 + mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 + 1.29132757 2.38199042 2.38199042] +alpha-B1g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B2g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B3g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B1u nocc = 1 HOMO = -0.570532215607635 LUMO = 0.155663701690324 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B2u nocc = 1 HOMO = -0.570532215607634 LUMO = 0.155663701690323 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B3u nocc = 1 HOMO = -0.570532215607635 LUMO = 0.155663701690323 + mo_energy = [-0.57053222 0.1556637 1.03056747] +beta-Ag nocc = 2 HOMO = -0.730525026110304 LUMO = 0.164494620134259 + mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 + 1.41078679 2.56095567 2.56095567] +beta-B1g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B2g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B3g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B1u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B2u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B3u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +multiplicity = 3.7570718 2S+1 = 4.0035344 +E1 = -73.91190492621209 Ecoul = 19.51872153657009 +cycle= 13 E= -54.393183389642 delta_E= -7.11e-15 |g|= 2.61e-09 |ddm|= 4.13e-09 + CPU time for cycle= 13 10.26 sec, wall time 1.70 sec +diis-norm(errvec)=3.68651e-09 +Linear dependence found in DIIS error vectors. +diis-c [-1.06721358e-15 1.66652721e-01 1.66738411e-01 1.66892958e-01 + 1.66882946e-01 1.66883621e-01 -1.42520063e-04 -7.31037971e-04 + 1.66822900e-01] +alpha HOMO (B3u) = -0.570532214931968 LUMO (Ag) = 0.138978810271446 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16501425600033 LUMO = 0.138978810271446 + mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 + 1.29132757 2.38199042 2.38199042] +alpha-B1g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B2g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B3g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B1u nocc = 1 HOMO = -0.570532214931968 LUMO = 0.15566370173298 + mo_energy = [-0.57053221 0.1556637 1.03056747] +alpha-B2u nocc = 1 HOMO = -0.570532214931968 LUMO = 0.15566370173298 + mo_energy = [-0.57053221 0.1556637 1.03056747] +alpha-B3u nocc = 1 HOMO = -0.570532214931968 LUMO = 0.15566370173298 + mo_energy = [-0.57053221 0.1556637 1.03056747] +beta-Ag nocc = 2 HOMO = -0.730525025743951 LUMO = 0.164494620156992 + mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 + 1.41078679 2.56095567 2.56095567] +beta-B1g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B2g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B3g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B1u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B2u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B3u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +multiplicity = 3.7570718 2S+1 = 4.0035344 +E1 = -73.91190492500156 Ecoul = 19.518721535359564 +cycle= 14 E= -54.393183389642 delta_E= -7.11e-15 |g|= 2.5e-09 |ddm|= 2.45e-09 + CPU time for cycle= 14 10.81 sec, wall time 1.80 sec +diis-norm(errvec)=3.53834e-09 +Linear dependence found in DIIS error vectors. +diis-c [-2.28871317e-16 1.43244126e-01 1.43247290e-01 1.43297583e-01 + 1.43273201e-01 1.43286789e-01 1.43315399e-01 -1.66811035e-03 + 1.42003723e-01] +alpha HOMO (B3u) = -0.570532215088893 LUMO (Ag) = 0.138978810234981 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16501425600577 LUMO = 0.138978810234981 + mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 + 1.29132757 2.38199042 2.38199042] +alpha-B1g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B2g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B3g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B1u nocc = 1 HOMO = -0.570532215088893 LUMO = 0.155663701713125 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B2u nocc = 1 HOMO = -0.570532215088893 LUMO = 0.155663701713125 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B3u nocc = 1 HOMO = -0.570532215088893 LUMO = 0.155663701713125 + mo_energy = [-0.57053222 0.1556637 1.03056747] +beta-Ag nocc = 2 HOMO = -0.730525025866736 LUMO = 0.164494620135702 + mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 + 1.41078679 2.56095567 2.56095567] +beta-B1g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B2g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B3g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B1u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B2u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B3u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +multiplicity = 3.7570718 2S+1 = 4.0035344 +E1 = -73.91190492493867 Ecoul = 19.518721535296667 +cycle= 15 E= -54.393183389642 delta_E= 0 |g|= 2.32e-09 |ddm|= 9.16e-10 + CPU time for cycle= 15 10.53 sec, wall time 1.79 sec +diis-norm(errvec)=3.27732e-09 +Linear dependence found in DIIS error vectors. +diis-c [9.95255666e-17 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570532215263055 LUMO (Ag) = 0.13897881020847 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1650142562204 LUMO = 0.13897881020847 + mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 + 1.29132757 2.38199042 2.38199042] +alpha-B1g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B2g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B3g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B1u nocc = 1 HOMO = -0.570532215263055 LUMO = 0.15566370169176 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B2u nocc = 1 HOMO = -0.570532215263055 LUMO = 0.15566370169176 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B3u nocc = 1 HOMO = -0.570532215263055 LUMO = 0.15566370169176 + mo_energy = [-0.57053222 0.1556637 1.03056747] +beta-Ag nocc = 2 HOMO = -0.730525025332688 LUMO = 0.164494620176844 + mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 + 1.41078679 2.56095567 2.56095567] +beta-B1g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B2g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B3g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B1u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B2u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B3u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +multiplicity = 3.7570718 2S+1 = 4.0035344 +E1 = -73.91190492509283 Ecoul = 19.518721535450833 +cycle= 16 E= -54.393183389642 delta_E= 1.42e-14 |g|= 2.39e-09 |ddm|= 1.55e-09 + CPU time for cycle= 16 10.36 sec, wall time 1.70 sec +diis-norm(errvec)=3.3822e-09 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570532215308785 LUMO (Ag) = 0.138978809768667 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16501425638006 LUMO = 0.138978809768667 + mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 + 1.29132757 2.38199042 2.38199042] +alpha-B1g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B2g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B3g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B1u nocc = 1 HOMO = -0.570532215308785 LUMO = 0.155663701578099 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B2u nocc = 1 HOMO = -0.570532215308785 LUMO = 0.1556637015781 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B3u nocc = 1 HOMO = -0.570532215308785 LUMO = 0.1556637015781 + mo_energy = [-0.57053222 0.1556637 1.03056747] +beta-Ag nocc = 2 HOMO = -0.730525026566907 LUMO = 0.164494619978031 + mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 + 1.41078679 2.56095567 2.56095567] +beta-B1g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B2g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B3g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B1u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B2u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B3u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +multiplicity = 3.7570718 2S+1 = 4.0035344 +E1 = -73.91190492280018 Ecoul = 19.518721533158136 +cycle= 17 E= -54.393183389642 delta_E= -4.97e-14 |g|= 8.1e-10 |ddm|= 1.99e-09 + CPU time for cycle= 17 10.89 sec, wall time 1.80 sec +diis-norm(errvec)=1.14501e-09 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570532215404308 LUMO (Ag) = 0.138978809745707 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1650142564154 LUMO = 0.138978809745707 + mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 + 1.29132757 2.38199042 2.38199042] +alpha-B1g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B2g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B3g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B1u nocc = 1 HOMO = -0.570532215404308 LUMO = 0.15566370156685 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B2u nocc = 1 HOMO = -0.570532215404308 LUMO = 0.15566370156685 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B3u nocc = 1 HOMO = -0.570532215404308 LUMO = 0.15566370156685 + mo_energy = [-0.57053222 0.1556637 1.03056747] +beta-Ag nocc = 2 HOMO = -0.730525026689931 LUMO = 0.164494619962951 + mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 + 1.41078679 2.56095567 2.56095567] +beta-B1g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B2g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B3g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B1u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B2u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B3u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +multiplicity = 3.7570718 2S+1 = 4.0035344 +E1 = -73.91190492277738 Ecoul = 19.51872153313537 +cycle= 18 E= -54.393183389642 delta_E= 2.84e-14 |g|= 7.09e-10 |ddm|= 2.6e-10 + CPU time for cycle= 18 10.98 sec, wall time 1.92 sec +diis-norm(errvec)=1.00333e-09 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.57053221549603 LUMO (Ag) = 0.138978809720985 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16501425648118 LUMO = 0.138978809720985 + mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 + 1.29132757 2.38199042 2.38199042] +alpha-B1g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B2g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B3g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B1u nocc = 1 HOMO = -0.57053221549603 LUMO = 0.155663701556618 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B2u nocc = 1 HOMO = -0.570532215496031 LUMO = 0.155663701556619 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B3u nocc = 1 HOMO = -0.57053221549603 LUMO = 0.155663701556618 + mo_energy = [-0.57053222 0.1556637 1.03056747] +beta-Ag nocc = 2 HOMO = -0.730525026820141 LUMO = 0.164494619947843 + mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 + 1.41078679 2.56095567 2.56095567] +beta-B1g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B2g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B3g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B1u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B2u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B3u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +multiplicity = 3.7570718 2S+1 = 4.0035344 +E1 = -73.91190492277718 Ecoul = 19.518721533135185 +cycle= 19 E= -54.393183389642 delta_E= 1.42e-14 |g|= 6.28e-10 |ddm|= 1.32e-10 + CPU time for cycle= 19 10.73 sec, wall time 1.77 sec +diis-norm(errvec)=8.88663e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570532215527673 LUMO (Ag) = 0.138978809704195 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16501425649109 LUMO = 0.138978809704195 + mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 + 1.29132757 2.38199042 2.38199042] +alpha-B1g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B2g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B3g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B1u nocc = 1 HOMO = -0.570532215527673 LUMO = 0.155663701550065 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B2u nocc = 1 HOMO = -0.570532215527673 LUMO = 0.155663701550065 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B3u nocc = 1 HOMO = -0.570532215527673 LUMO = 0.155663701550065 + mo_energy = [-0.57053222 0.1556637 1.03056747] +beta-Ag nocc = 2 HOMO = -0.7305250268666 LUMO = 0.164494619940365 + mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 + 1.41078679 2.56095567 2.56095567] +beta-B1g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B2g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B3g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B1u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B2u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B3u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +multiplicity = 3.7570718 2S+1 = 4.0035344 +E1 = -73.911904922719 Ecoul = 19.51872153307699 +cycle= 20 E= -54.393183389642 delta_E= -1.42e-14 |g|= 5.73e-10 |ddm|= 7.7e-11 + CPU time for cycle= 20 10.55 sec, wall time 1.71 sec +diis-norm(errvec)=8.10361e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570532215564668 LUMO (Ag) = 0.138978809676754 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16501425652528 LUMO = 0.138978809676754 + mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 + 1.29132757 2.38199042 2.38199042] +alpha-B1g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B2g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B3g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B1u nocc = 1 HOMO = -0.570532215564668 LUMO = 0.155663701542151 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B2u nocc = 1 HOMO = -0.570532215564669 LUMO = 0.155663701542151 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B3u nocc = 1 HOMO = -0.570532215564668 LUMO = 0.155663701542151 + mo_energy = [-0.57053222 0.1556637 1.03056747] +beta-Ag nocc = 2 HOMO = -0.730525027008052 LUMO = 0.16449461992184 + mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 + 1.41078679 2.56095567 2.56095567] +beta-B1g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B2g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B3g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B1u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B2u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B3u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +multiplicity = 3.7570718 2S+1 = 4.0035344 +E1 = -73.91190492258019 Ecoul = 19.51872153293819 +cycle= 21 E= -54.393183389642 delta_E= 7.11e-15 |g|= 4.65e-10 |ddm|= 3.55e-10 + CPU time for cycle= 21 10.50 sec, wall time 1.79 sec +diis-norm(errvec)=6.57811e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570532215602961 LUMO (Ag) = 0.138978809655074 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16501425655862 LUMO = 0.138978809655074 + mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 + 1.29132757 2.38199042 2.38199042] +alpha-B1g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B2g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B3g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B1u nocc = 1 HOMO = -0.570532215602961 LUMO = 0.155663701535168 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B2u nocc = 1 HOMO = -0.570532215602961 LUMO = 0.155663701535169 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B3u nocc = 1 HOMO = -0.570532215602961 LUMO = 0.155663701535168 + mo_energy = [-0.57053222 0.1556637 1.03056747] +beta-Ag nocc = 2 HOMO = -0.730525027101573 LUMO = 0.164494619909383 + mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 + 1.41078679 2.56095567 2.56095567] +beta-B1g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B2g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B3g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B1u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B2u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B3u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +multiplicity = 3.7570718 2S+1 = 4.0035344 +E1 = -73.91190492250361 Ecoul = 19.51872153286161 +cycle= 22 E= -54.393183389642 delta_E= 0 |g|= 3.92e-10 |ddm|= 1.68e-10 + CPU time for cycle= 22 10.51 sec, wall time 1.71 sec +diis-norm(errvec)=5.54351e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570532215633252 LUMO (Ag) = 0.138978809633011 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16501425659248 LUMO = 0.138978809633011 + mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 + 1.29132757 2.38199042 2.38199042] +alpha-B1g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B2g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B3g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B1u nocc = 1 HOMO = -0.570532215633252 LUMO = 0.155663701528261 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B2u nocc = 1 HOMO = -0.570532215633253 LUMO = 0.155663701528262 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B3u nocc = 1 HOMO = -0.570532215633252 LUMO = 0.155663701528261 + mo_energy = [-0.57053222 0.1556637 1.03056747] +beta-Ag nocc = 2 HOMO = -0.730525027168387 LUMO = 0.164494619899366 + mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 + 1.41078679 2.56095567 2.56095567] +beta-B1g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B2g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B3g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B1u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B2u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B3u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +multiplicity = 3.7570718 2S+1 = 4.0035344 +E1 = -73.9119049224257 Ecoul = 19.518721532783673 +cycle= 23 E= -54.393183389642 delta_E= -2.84e-14 |g|= 3.3e-10 |ddm|= 8.63e-11 + CPU time for cycle= 23 10.66 sec, wall time 1.80 sec +diis-norm(errvec)=4.66005e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570532215661425 LUMO (Ag) = 0.138978809610975 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16501425662888 LUMO = 0.138978809610975 + mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 + 1.29132757 2.38199042 2.38199042] +alpha-B1g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B2g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B3g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B1u nocc = 1 HOMO = -0.570532215661425 LUMO = 0.15566370152162 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B2u nocc = 1 HOMO = -0.570532215661426 LUMO = 0.15566370152162 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B3u nocc = 1 HOMO = -0.570532215661425 LUMO = 0.15566370152162 + mo_energy = [-0.57053222 0.1556637 1.03056747] +beta-Ag nocc = 2 HOMO = -0.730525027236703 LUMO = 0.164494619889346 + mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 + 1.41078679 2.56095567 2.56095567] +beta-B1g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B2g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B3g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B1u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B2u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B3u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +multiplicity = 3.7570718 2S+1 = 4.0035344 +E1 = -73.91190492234853 Ecoul = 19.518721532706508 +cycle= 24 E= -54.393183389642 delta_E= 1.42e-14 |g|= 2.71e-10 |ddm|= 8.83e-11 + CPU time for cycle= 24 11.14 sec, wall time 1.93 sec +diis-norm(errvec)=3.82606e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.57053221568006 LUMO (Ag) = 0.138978809588289 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16501425665451 LUMO = 0.138978809588289 + mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 + 1.29132757 2.38199042 2.38199042] +alpha-B1g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B2g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B3g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B1u nocc = 1 HOMO = -0.57053221568006 LUMO = 0.155663701515616 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B2u nocc = 1 HOMO = -0.570532215680061 LUMO = 0.155663701515616 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B3u nocc = 1 HOMO = -0.570532215680061 LUMO = 0.155663701515615 + mo_energy = [-0.57053222 0.1556637 1.03056747] +beta-Ag nocc = 2 HOMO = -0.730525027338858 LUMO = 0.164494619875814 + mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 + 1.41078679 2.56095567 2.56095567] +beta-B1g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B2g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B3g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B1u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B2u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B3u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +multiplicity = 3.7570718 2S+1 = 4.0035344 +E1 = -73.9119049222375 Ecoul = 19.518721532595507 +cycle= 25 E= -54.393183389642 delta_E= 2.84e-14 |g|= 1.87e-10 |ddm|= 2.19e-10 + CPU time for cycle= 25 10.34 sec, wall time 1.67 sec +diis-norm(errvec)=2.64147e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.57053221568434 LUMO (Ag) = 0.138978809582643 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16501425665667 LUMO = 0.138978809582643 + mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 + 1.29132757 2.38199042 2.38199042] +alpha-B1g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B2g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B3g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B1u nocc = 1 HOMO = -0.57053221568434 LUMO = 0.155663701513988 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B2u nocc = 1 HOMO = -0.570532215684341 LUMO = 0.155663701513988 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B3u nocc = 1 HOMO = -0.57053221568434 LUMO = 0.155663701513988 + mo_energy = [-0.57053222 0.1556637 1.03056747] +beta-Ag nocc = 2 HOMO = -0.730525027365223 LUMO = 0.164494619872148 + mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 + 1.41078679 2.56095567 2.56095567] +beta-B1g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B2g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B3g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B1u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B2u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B3u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +multiplicity = 3.7570718 2S+1 = 4.0035344 +E1 = -73.91190492220073 Ecoul = 19.518721532558743 +cycle= 26 E= -54.393183389642 delta_E= 0 |g|= 1.63e-10 |ddm|= 6.56e-11 + CPU time for cycle= 26 10.70 sec, wall time 1.80 sec +diis-norm(errvec)=2.31182e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570532215688153 LUMO (Ag) = 0.138978809577289 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16501425666023 LUMO = 0.138978809577289 + mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 + 1.29132757 2.38199042 2.38199042] +alpha-B1g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B2g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B3g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B1u nocc = 1 HOMO = -0.570532215688153 LUMO = 0.15566370151253 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B2u nocc = 1 HOMO = -0.570532215688154 LUMO = 0.155663701512531 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B3u nocc = 1 HOMO = -0.570532215688153 LUMO = 0.15566370151253 + mo_energy = [-0.57053222 0.1556637 1.03056747] +beta-Ag nocc = 2 HOMO = -0.730525027390723 LUMO = 0.16449461986867 + mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 + 1.41078679 2.56095567 2.56095567] +beta-B1g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B2g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B3g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B1u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B2u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B3u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +multiplicity = 3.7570718 2S+1 = 4.0035344 +E1 = -73.91190492216725 Ecoul = 19.51872153252525 +cycle= 27 E= -54.393183389642 delta_E= -1.42e-14 |g|= 1.42e-10 |ddm|= 6.47e-11 + CPU time for cycle= 27 10.75 sec, wall time 1.80 sec +diis-norm(errvec)=2.00398e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570532215692055 LUMO (Ag) = 0.138978809572256 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1650142566648 LUMO = 0.138978809572256 + mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 + 1.29132757 2.38199042 2.38199042] +alpha-B1g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B2g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B3g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B1u nocc = 1 HOMO = -0.570532215692055 LUMO = 0.155663701511194 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B2u nocc = 1 HOMO = -0.570532215692056 LUMO = 0.155663701511194 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B3u nocc = 1 HOMO = -0.570532215692055 LUMO = 0.155663701511194 + mo_energy = [-0.57053222 0.1556637 1.03056747] +beta-Ag nocc = 2 HOMO = -0.730525027415469 LUMO = 0.164494619865367 + mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 + 1.41078679 2.56095567 2.56095567] +beta-B1g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B2g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B3g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B1u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B2u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B3u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +multiplicity = 3.7570718 2S+1 = 4.0035344 +E1 = -73.91190492213725 Ecoul = 19.518721532495235 +cycle= 28 E= -54.393183389642 delta_E= -1.42e-14 |g|= 1.21e-10 |ddm|= 6.29e-11 + CPU time for cycle= 28 10.22 sec, wall time 1.70 sec +diis-norm(errvec)=1.71689e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570532215695176 LUMO (Ag) = 0.13897880956759 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16501425666917 LUMO = 0.13897880956759 + mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 + 1.29132757 2.38199042 2.38199042] +alpha-B1g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B2g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B3g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B1u nocc = 1 HOMO = -0.570532215695176 LUMO = 0.155663701510019 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B2u nocc = 1 HOMO = -0.570532215695176 LUMO = 0.155663701510019 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B3u nocc = 1 HOMO = -0.570532215695176 LUMO = 0.155663701510019 + mo_energy = [-0.57053222 0.1556637 1.03056747] +beta-Ag nocc = 2 HOMO = -0.730525027439722 LUMO = 0.164494619862173 + mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 + 1.41078679 2.56095567 2.56095567] +beta-B1g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B2g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B3g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B1u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B2u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B3u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +multiplicity = 3.7570718 2S+1 = 4.0035344 +E1 = -73.91190492210816 Ecoul = 19.51872153246618 +cycle= 29 E= -54.393183389642 delta_E= 3.55e-14 |g|= 1.02e-10 |ddm|= 6.53e-11 + CPU time for cycle= 29 10.73 sec, wall time 1.79 sec +diis-norm(errvec)=1.43577e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570532215697882 LUMO (Ag) = 0.138978809563712 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16501425667311 LUMO = 0.138978809563712 + mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 + 1.29132757 2.38199042 2.38199042] +alpha-B1g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B2g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B3g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B1u nocc = 1 HOMO = -0.570532215697882 LUMO = 0.15566370150903 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B2u nocc = 1 HOMO = -0.570532215697883 LUMO = 0.15566370150903 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B3u nocc = 1 HOMO = -0.570532215697883 LUMO = 0.15566370150903 + mo_energy = [-0.57053222 0.1556637 1.03056747] +beta-Ag nocc = 2 HOMO = -0.730525027458949 LUMO = 0.164494619859628 + mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 + 1.41078679 2.56095567 2.56095567] +beta-B1g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B2g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B3g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B1u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B2u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B3u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +multiplicity = 3.7570718 2S+1 = 4.0035343 +E1 = -73.91190492208524 Ecoul = 19.518721532443216 +cycle= 30 E= -54.393183389642 delta_E= -4.26e-14 |g|= 8.6e-11 |ddm|= 4.95e-11 + CPU time for cycle= 30 10.60 sec, wall time 1.80 sec +diis-norm(errvec)=1.21665e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570532215700197 LUMO (Ag) = 0.138978809560387 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16501425667676 LUMO = 0.138978809560387 + mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 + 1.29132757 2.38199042 2.38199042] +alpha-B1g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B2g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B3g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B1u nocc = 1 HOMO = -0.570532215700197 LUMO = 0.155663701508196 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B2u nocc = 1 HOMO = -0.570532215700197 LUMO = 0.155663701508196 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B3u nocc = 1 HOMO = -0.570532215700197 LUMO = 0.155663701508196 + mo_energy = [-0.57053222 0.1556637 1.03056747] +beta-Ag nocc = 2 HOMO = -0.730525027475673 LUMO = 0.164494619857434 + mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 + 1.41078679 2.56095567 2.56095567] +beta-B1g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B2g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B3g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B1u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B2u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B3u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +multiplicity = 3.7570718 2S+1 = 4.0035343 +E1 = -73.91190492206576 Ecoul = 19.518721532423747 +cycle= 31 E= -54.393183389642 delta_E= 1.42e-14 |g|= 7.28e-11 |ddm|= 4.31e-11 + CPU time for cycle= 31 10.72 sec, wall time 1.80 sec +diis-norm(errvec)=1.02989e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570532215701831 LUMO (Ag) = 0.138978809557685 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16501425667951 LUMO = 0.138978809557685 + mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 + 1.29132757 2.38199042 2.38199042] +alpha-B1g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B2g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B3g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B1u nocc = 1 HOMO = -0.570532215701831 LUMO = 0.155663701507549 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B2u nocc = 1 HOMO = -0.570532215701831 LUMO = 0.155663701507549 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B3u nocc = 1 HOMO = -0.570532215701831 LUMO = 0.155663701507549 + mo_energy = [-0.57053222 0.1556637 1.03056747] +beta-Ag nocc = 2 HOMO = -0.73052502749058 LUMO = 0.164494619855517 + mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 + 1.41078679 2.56095567 2.56095567] +beta-B1g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B2g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B3g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B1u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B2u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B3u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +multiplicity = 3.7570718 2S+1 = 4.0035343 +E1 = -73.9119049220488 Ecoul = 19.518721532406786 +cycle= 32 E= -54.393183389642 delta_E= -7.11e-15 |g|= 6.1e-11 |ddm|= 4.07e-11 + CPU time for cycle= 32 10.30 sec, wall time 1.75 sec +diis-norm(errvec)=8.62562e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570532215702858 LUMO (Ag) = 0.138978809555631 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1650142566813 LUMO = 0.138978809555631 + mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 + 1.29132757 2.38199042 2.38199042] +alpha-B1g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B2g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B3g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B1u nocc = 1 HOMO = -0.570532215702858 LUMO = 0.155663701507086 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B2u nocc = 1 HOMO = -0.570532215702858 LUMO = 0.155663701507086 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B3u nocc = 1 HOMO = -0.570532215702858 LUMO = 0.155663701507086 + mo_energy = [-0.57053222 0.1556637 1.03056747] +beta-Ag nocc = 2 HOMO = -0.730525027503492 LUMO = 0.164494619853897 + mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 + 1.41078679 2.56095567 2.56095567] +beta-B1g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B2g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B3g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B1u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B2u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B3u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +multiplicity = 3.7570718 2S+1 = 4.0035343 +E1 = -73.91190492203458 Ecoul = 19.518721532392572 +cycle= 33 E= -54.393183389642 delta_E= 1.42e-14 |g|= 5.05e-11 |ddm|= 3.78e-11 + CPU time for cycle= 33 11.13 sec, wall time 1.86 sec +diis-norm(errvec)=7.14773e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570532215703552 LUMO (Ag) = 0.138978809554342 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1650142566824 LUMO = 0.138978809554342 + mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 + 1.29132757 2.38199042 2.38199042] +alpha-B1g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B2g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B3g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B1u nocc = 1 HOMO = -0.570532215703552 LUMO = 0.155663701506799 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B2u nocc = 1 HOMO = -0.570532215703552 LUMO = 0.155663701506799 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B3u nocc = 1 HOMO = -0.570532215703552 LUMO = 0.155663701506799 + mo_energy = [-0.57053222 0.1556637 1.03056747] +beta-Ag nocc = 2 HOMO = -0.730525027512114 LUMO = 0.164494619852825 + mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 + 1.41078679 2.56095567 2.56095567] +beta-B1g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B2g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B3g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B1u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B2u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B3u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +multiplicity = 3.7570718 2S+1 = 4.0035343 +E1 = -73.91190492202526 Ecoul = 19.518721532383257 +cycle= 34 E= -54.393183389642 delta_E= 0 |g|= 4.36e-11 |ddm|= 2.6e-11 + CPU time for cycle= 34 10.78 sec, wall time 1.79 sec +diis-norm(errvec)=6.1599e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570532215704055 LUMO (Ag) = 0.138978809553228 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16501425668334 LUMO = 0.138978809553228 + mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 + 1.29132757 2.38199042 2.38199042] +alpha-B1g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B2g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B3g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B1u nocc = 1 HOMO = -0.570532215704055 LUMO = 0.15566370150656 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B2u nocc = 1 HOMO = -0.570532215704056 LUMO = 0.15566370150656 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B3u nocc = 1 HOMO = -0.570532215704055 LUMO = 0.15566370150656 + mo_energy = [-0.57053222 0.1556637 1.03056747] +beta-Ag nocc = 2 HOMO = -0.730525027519739 LUMO = 0.164494619851881 + mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 + 1.41078679 2.56095567 2.56095567] +beta-B1g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B2g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B3g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B1u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B2u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B3u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +multiplicity = 3.7570718 2S+1 = 4.0035343 +E1 = -73.911904922017 Ecoul = 19.51872153237496 +cycle= 35 E= -54.393183389642 delta_E= -3.55e-14 |g|= 3.73e-11 |ddm|= 2.35e-11 + CPU time for cycle= 35 11.10 sec, wall time 1.92 sec +diis-norm(errvec)=5.27815e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570532215704413 LUMO (Ag) = 0.13897880955228 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16501425668411 LUMO = 0.13897880955228 + mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 + 1.29132757 2.38199042 2.38199042] +alpha-B1g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B2g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B3g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B1u nocc = 1 HOMO = -0.570532215704414 LUMO = 0.155663701506364 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B2u nocc = 1 HOMO = -0.570532215704414 LUMO = 0.155663701506364 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B3u nocc = 1 HOMO = -0.570532215704413 LUMO = 0.155663701506364 + mo_energy = [-0.57053222 0.1556637 1.03056747] +beta-Ag nocc = 2 HOMO = -0.730525027526401 LUMO = 0.164494619851059 + mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 + 1.41078679 2.56095567 2.56095567] +beta-B1g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B2g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B3g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B1u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B2u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B3u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +multiplicity = 3.7570718 2S+1 = 4.0035343 +E1 = -73.91190492200977 Ecoul = 19.51872153236772 +cycle= 36 E= -54.393183389642 delta_E= -7.11e-15 |g|= 3.18e-11 |ddm|= 2.09e-11 + CPU time for cycle= 36 11.34 sec, wall time 1.88 sec +diis-norm(errvec)=4.50109e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570532215704662 LUMO (Ag) = 0.138978809551489 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16501425668474 LUMO = 0.138978809551489 + mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 + 1.29132757 2.38199042 2.38199042] +alpha-B1g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B2g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B3g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B1u nocc = 1 HOMO = -0.570532215704663 LUMO = 0.155663701506206 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B2u nocc = 1 HOMO = -0.570532215704663 LUMO = 0.155663701506206 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B3u nocc = 1 HOMO = -0.570532215704662 LUMO = 0.155663701506206 + mo_energy = [-0.57053222 0.1556637 1.03056747] +beta-Ag nocc = 2 HOMO = -0.730525027532145 LUMO = 0.164494619850354 + mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 + 1.41078679 2.56095567 2.56095567] +beta-B1g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B2g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B3g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B1u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B2u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B3u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +multiplicity = 3.7570718 2S+1 = 4.0035343 +E1 = -73.91190492200352 Ecoul = 19.518721532361496 +cycle= 37 E= -54.393183389642 delta_E= 2.84e-14 |g|= 2.71e-11 |ddm|= 1.83e-11 + CPU time for cycle= 37 11.44 sec, wall time 1.90 sec +diis-norm(errvec)=3.82617e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570532215704826 LUMO (Ag) = 0.138978809550849 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16501425668521 LUMO = 0.138978809550849 + mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 + 1.29132757 2.38199042 2.38199042] +alpha-B1g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B2g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B3g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B1u nocc = 1 HOMO = -0.570532215704827 LUMO = 0.155663701506082 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B2u nocc = 1 HOMO = -0.570532215704827 LUMO = 0.155663701506082 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B3u nocc = 1 HOMO = -0.570532215704826 LUMO = 0.155663701506083 + mo_energy = [-0.57053222 0.1556637 1.03056747] +beta-Ag nocc = 2 HOMO = -0.730525027536933 LUMO = 0.164494619849769 + mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 + 1.41078679 2.56095567 2.56095567] +beta-B1g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B2g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B3g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B1u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B2u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B3u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +multiplicity = 3.7570718 2S+1 = 4.0035343 +E1 = -73.91190492199831 Ecoul = 19.5187215323563 +cycle= 38 E= -54.393183389642 delta_E= 0 |g|= 2.3e-11 |ddm|= 1.55e-11 + CPU time for cycle= 38 11.03 sec, wall time 1.80 sec +diis-norm(errvec)=3.25963e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570532215704917 LUMO (Ag) = 0.138978809550333 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16501425668556 LUMO = 0.138978809550333 + mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 + 1.29132757 2.38199042 2.38199042] +alpha-B1g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B2g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B3g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B1u nocc = 1 HOMO = -0.570532215704918 LUMO = 0.155663701505988 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B2u nocc = 1 HOMO = -0.570532215704918 LUMO = 0.155663701505987 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B3u nocc = 1 HOMO = -0.570532215704917 LUMO = 0.155663701505988 + mo_energy = [-0.57053222 0.1556637 1.03056747] +beta-Ag nocc = 2 HOMO = -0.730525027540989 LUMO = 0.164494619849276 + mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 + 1.41078679 2.56095567 2.56095567] +beta-B1g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B2g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B3g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B1u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B2u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B3u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +multiplicity = 3.7570718 2S+1 = 4.0035343 +E1 = -73.91190492199394 Ecoul = 19.518721532351933 +cycle= 39 E= -54.393183389642 delta_E= 1.42e-14 |g|= 1.96e-11 |ddm|= 1.34e-11 + CPU time for cycle= 39 11.47 sec, wall time 1.91 sec +diis-norm(errvec)=2.77317e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570532215704952 LUMO (Ag) = 0.138978809549924 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1650142566858 LUMO = 0.138978809549924 + mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 + 1.29132757 2.38199042 2.38199042] +alpha-B1g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B2g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B3g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B1u nocc = 1 HOMO = -0.570532215704952 LUMO = 0.155663701505917 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B2u nocc = 1 HOMO = -0.570532215704952 LUMO = 0.155663701505917 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B3u nocc = 1 HOMO = -0.570532215704952 LUMO = 0.155663701505917 + mo_energy = [-0.57053222 0.1556637 1.03056747] +beta-Ag nocc = 2 HOMO = -0.73052502754441 LUMO = 0.164494619848865 + mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 + 1.41078679 2.56095567 2.56095567] +beta-B1g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B2g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B3g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B1u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B2u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B3u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +multiplicity = 3.7570718 2S+1 = 4.0035343 +E1 = -73.91190492199027 Ecoul = 19.51872153234827 +cycle= 40 E= -54.393183389642 delta_E= 0 |g|= 1.67e-11 |ddm|= 1.16e-11 + CPU time for cycle= 40 11.32 sec, wall time 1.90 sec +diis-norm(errvec)=2.35643e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570532215704951 LUMO (Ag) = 0.138978809549604 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16501425668595 LUMO = 0.138978809549604 + mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 + 1.29132757 2.38199042 2.38199042] +alpha-B1g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B2g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B3g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B1u nocc = 1 HOMO = -0.570532215704951 LUMO = 0.155663701505865 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B2u nocc = 1 HOMO = -0.570532215704951 LUMO = 0.155663701505865 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B3u nocc = 1 HOMO = -0.570532215704951 LUMO = 0.155663701505865 + mo_energy = [-0.57053222 0.1556637 1.03056747] +beta-Ag nocc = 2 HOMO = -0.730525027547248 LUMO = 0.164494619848524 + mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 + 1.41078679 2.56095567 2.56095567] +beta-B1g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B2g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B3g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B1u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B2u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B3u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +multiplicity = 3.7570718 2S+1 = 4.0035343 +E1 = -73.91190492198724 Ecoul = 19.518721532345232 +cycle= 41 E= -54.393183389642 delta_E= -7.11e-15 |g|= 1.42e-11 |ddm|= 9.82e-12 + CPU time for cycle= 41 10.61 sec, wall time 1.79 sec +diis-norm(errvec)=2.00595e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570532215704935 LUMO (Ag) = 0.138978809549352 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16501425668606 LUMO = 0.138978809549352 + mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 + 1.29132757 2.38199042 2.38199042] +alpha-B1g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B2g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B3g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B1u nocc = 1 HOMO = -0.570532215704936 LUMO = 0.155663701505826 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B2u nocc = 1 HOMO = -0.570532215704936 LUMO = 0.155663701505826 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B3u nocc = 1 HOMO = -0.570532215704935 LUMO = 0.155663701505827 + mo_energy = [-0.57053222 0.1556637 1.03056747] +beta-Ag nocc = 2 HOMO = -0.730525027549566 LUMO = 0.164494619848249 + mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 + 1.41078679 2.56095567 2.56095567] +beta-B1g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B2g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B3g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B1u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B2u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B3u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +multiplicity = 3.7570718 2S+1 = 4.0035343 +E1 = -73.91190492198479 Ecoul = 19.518721532342774 +cycle= 42 E= -54.393183389642 delta_E= 0 |g|= 1.21e-11 |ddm|= 8.14e-12 + CPU time for cycle= 42 10.92 sec, wall time 1.80 sec +diis-norm(errvec)=1.71625e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570532215704911 LUMO (Ag) = 0.138978809549142 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16501425668614 LUMO = 0.138978809549142 + mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 + 1.29132757 2.38199042 2.38199042] +alpha-B1g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B2g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B3g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B1u nocc = 1 HOMO = -0.570532215704912 LUMO = 0.155663701505796 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B2u nocc = 1 HOMO = -0.570532215704911 LUMO = 0.155663701505796 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B3u nocc = 1 HOMO = -0.570532215704911 LUMO = 0.155663701505796 + mo_energy = [-0.57053222 0.1556637 1.03056747] +beta-Ag nocc = 2 HOMO = -0.730525027551564 LUMO = 0.164494619848012 + mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 + 1.41078679 2.56095567 2.56095567] +beta-B1g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B2g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B3g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B1u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B2u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B3u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +multiplicity = 3.7570718 2S+1 = 4.0035343 +E1 = -73.91190492198268 Ecoul = 19.518721532340667 +cycle= 43 E= -54.393183389642 delta_E= -7.11e-15 |g|= 1.04e-11 |ddm|= 7.08e-12 + CPU time for cycle= 43 11.35 sec, wall time 1.90 sec +diis-norm(errvec)=1.46575e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570532215704881 LUMO (Ag) = 0.138978809548967 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1650142566862 LUMO = 0.138978809548967 + mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 + 1.29132757 2.38199042 2.38199042] +alpha-B1g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B2g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B3g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B1u nocc = 1 HOMO = -0.570532215704881 LUMO = 0.155663701505772 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B2u nocc = 1 HOMO = -0.570532215704881 LUMO = 0.155663701505772 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B3u nocc = 1 HOMO = -0.570532215704881 LUMO = 0.155663701505771 + mo_energy = [-0.57053222 0.1556637 1.03056747] +beta-Ag nocc = 2 HOMO = -0.73052502755327 LUMO = 0.16449461984781 + mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 + 1.41078679 2.56095567 2.56095567] +beta-B1g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B2g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B3g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B1u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B2u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B3u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +multiplicity = 3.7570718 2S+1 = 4.0035343 +E1 = -73.91190492198089 Ecoul = 19.51872153233885 +cycle= 44 E= -54.393183389642 delta_E= -2.13e-14 |g|= 8.84e-12 |ddm|= 6.11e-12 + CPU time for cycle= 44 10.94 sec, wall time 1.84 sec +diis-norm(errvec)=1.24972e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570532215704848 LUMO (Ag) = 0.138978809548825 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16501425668624 LUMO = 0.138978809548825 + mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 + 1.29132757 2.38199042 2.38199042] +alpha-B1g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B2g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B3g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B1u nocc = 1 HOMO = -0.570532215704848 LUMO = 0.155663701505753 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B2u nocc = 1 HOMO = -0.570532215704848 LUMO = 0.155663701505753 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B3u nocc = 1 HOMO = -0.570532215704848 LUMO = 0.155663701505752 + mo_energy = [-0.57053222 0.1556637 1.03056747] +beta-Ag nocc = 2 HOMO = -0.730525027554718 LUMO = 0.164494619847639 + mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 + 1.41078679 2.56095567 2.56095567] +beta-B1g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B2g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B3g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B1u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B2u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B3u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +multiplicity = 3.7570718 2S+1 = 4.0035343 +E1 = -73.91190492197934 Ecoul = 19.51872153233734 +cycle= 45 E= -54.393183389642 delta_E= 3.55e-14 |g|= 7.53e-12 |ddm|= 5.24e-12 + CPU time for cycle= 45 11.11 sec, wall time 1.85 sec +diis-norm(errvec)=1.06486e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570532215704813 LUMO (Ag) = 0.138978809548708 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16501425668627 LUMO = 0.138978809548708 + mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 + 1.29132757 2.38199042 2.38199042] +alpha-B1g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B2g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B3g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B1u nocc = 1 HOMO = -0.570532215704813 LUMO = 0.155663701505738 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B2u nocc = 1 HOMO = -0.570532215704813 LUMO = 0.155663701505739 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B3u nocc = 1 HOMO = -0.570532215704813 LUMO = 0.155663701505738 + mo_energy = [-0.57053222 0.1556637 1.03056747] +beta-Ag nocc = 2 HOMO = -0.730525027555941 LUMO = 0.164494619847495 + mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 + 1.41078679 2.56095567 2.56095567] +beta-B1g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B2g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B3g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B1u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B2u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B3u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +multiplicity = 3.7570718 2S+1 = 4.0035343 +E1 = -73.91190492197808 Ecoul = 19.518721532336052 +cycle= 46 E= -54.393183389642 delta_E= -2.13e-14 |g|= 6.42e-12 |ddm|= 4.47e-12 + CPU time for cycle= 46 10.54 sec, wall time 1.71 sec +diis-norm(errvec)=9.07845e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570532215704779 LUMO (Ag) = 0.138978809548614 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16501425668628 LUMO = 0.138978809548614 + mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 + 1.29132757 2.38199042 2.38199042] +alpha-B1g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B2g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B3g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B1u nocc = 1 HOMO = -0.570532215704779 LUMO = 0.155663701505727 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B2u nocc = 1 HOMO = -0.570532215704779 LUMO = 0.155663701505727 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B3u nocc = 1 HOMO = -0.570532215704779 LUMO = 0.155663701505727 + mo_energy = [-0.57053222 0.1556637 1.03056747] +beta-Ag nocc = 2 HOMO = -0.730525027556975 LUMO = 0.164494619847375 + mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 + 1.41078679 2.56095567 2.56095567] +beta-B1g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B2g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B3g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B1u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B2u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B3u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +multiplicity = 3.7570718 2S+1 = 4.0035343 +E1 = -73.91190492197697 Ecoul = 19.518721532334965 +cycle= 47 E= -54.393183389642 delta_E= 2.13e-14 |g|= 5.47e-12 |ddm|= 3.82e-12 + CPU time for cycle= 47 11.26 sec, wall time 1.90 sec +diis-norm(errvec)=7.73268e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570532215704745 LUMO (Ag) = 0.138978809548536 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16501425668628 LUMO = 0.138978809548536 + mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 + 1.29132757 2.38199042 2.38199042] +alpha-B1g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B2g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B3g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B1u nocc = 1 HOMO = -0.570532215704745 LUMO = 0.155663701505719 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B2u nocc = 1 HOMO = -0.570532215704746 LUMO = 0.155663701505719 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B3u nocc = 1 HOMO = -0.570532215704745 LUMO = 0.155663701505719 + mo_energy = [-0.57053222 0.1556637 1.03056747] +beta-Ag nocc = 2 HOMO = -0.730525027557848 LUMO = 0.164494619847273 + mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 + 1.41078679 2.56095567 2.56095567] +beta-B1g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B2g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B3g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B1u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B2u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B3u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +multiplicity = 3.7570718 2S+1 = 4.0035343 +E1 = -73.91190492197607 Ecoul = 19.518721532334062 +cycle= 48 E= -54.393183389642 delta_E= -7.11e-15 |g|= 4.66e-12 |ddm|= 3.26e-12 + CPU time for cycle= 48 11.39 sec, wall time 1.90 sec +diis-norm(errvec)=6.58877e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570532215704714 LUMO (Ag) = 0.138978809548473 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16501425668629 LUMO = 0.138978809548473 + mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 + 1.29132757 2.38199042 2.38199042] +alpha-B1g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B2g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B3g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B1u nocc = 1 HOMO = -0.570532215704714 LUMO = 0.155663701505713 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B2u nocc = 1 HOMO = -0.570532215704715 LUMO = 0.155663701505713 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B3u nocc = 1 HOMO = -0.570532215704715 LUMO = 0.155663701505713 + mo_energy = [-0.57053222 0.1556637 1.03056747] +beta-Ag nocc = 2 HOMO = -0.730525027558585 LUMO = 0.164494619847187 + mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 + 1.41078679 2.56095567 2.56095567] +beta-B1g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B2g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B3g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B1u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B2u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B3u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +multiplicity = 3.7570718 2S+1 = 4.0035343 +E1 = -73.91190492197532 Ecoul = 19.518721532333306 +cycle= 49 E= -54.393183389642 delta_E= -7.11e-15 |g|= 3.98e-12 |ddm|= 2.77e-12 + CPU time for cycle= 49 10.36 sec, wall time 1.70 sec +diis-norm(errvec)=5.62337e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570532215704686 LUMO (Ag) = 0.138978809548421 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16501425668628 LUMO = 0.138978809548421 + mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 + 1.29132757 2.38199042 2.38199042] +alpha-B1g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B2g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B3g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B1u nocc = 1 HOMO = -0.570532215704686 LUMO = 0.155663701505709 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B2u nocc = 1 HOMO = -0.570532215704686 LUMO = 0.155663701505709 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B3u nocc = 1 HOMO = -0.570532215704686 LUMO = 0.155663701505708 + mo_energy = [-0.57053222 0.1556637 1.03056747] +beta-Ag nocc = 2 HOMO = -0.730525027559207 LUMO = 0.164494619847115 + mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 + 1.41078679 2.56095567 2.56095567] +beta-B1g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B2g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B3g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B1u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B2u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B3u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +multiplicity = 3.7570718 2S+1 = 4.0035343 +E1 = -73.91190492197467 Ecoul = 19.518721532332663 +cycle= 50 E= -54.393183389642 delta_E= 1.42e-14 |g|= 3.39e-12 |ddm|= 2.36e-12 + CPU time for cycle= 50 11.01 sec, wall time 1.99 sec +diis-norm(errvec)=4.79762e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570532215704659 LUMO (Ag) = 0.138978809548378 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16501425668628 LUMO = 0.138978809548378 + mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 + 1.29132757 2.38199042 2.38199042] +alpha-B1g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B2g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B3g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B1u nocc = 1 HOMO = -0.570532215704659 LUMO = 0.155663701505705 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B2u nocc = 1 HOMO = -0.57053221570466 LUMO = 0.155663701505705 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B3u nocc = 1 HOMO = -0.57053221570466 LUMO = 0.155663701505705 + mo_energy = [-0.57053222 0.1556637 1.03056747] +beta-Ag nocc = 2 HOMO = -0.730525027559738 LUMO = 0.164494619847053 + mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 + 1.41078679 2.56095567 2.56095567] +beta-B1g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B2g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B3g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B1u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B2u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B3u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +multiplicity = 3.7570718 2S+1 = 4.0035343 +E1 = -73.91190492197413 Ecoul = 19.518721532332105 +cycle= 51 E= -54.393183389642 delta_E= -1.42e-14 |g|= 2.89e-12 |ddm|= 2.02e-12 + CPU time for cycle= 51 11.35 sec, wall time 1.85 sec +diis-norm(errvec)=4.09266e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570532215704636 LUMO (Ag) = 0.138978809548342 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16501425668627 LUMO = 0.138978809548342 + mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 + 1.29132757 2.38199042 2.38199042] +alpha-B1g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B2g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B3g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B1u nocc = 1 HOMO = -0.570532215704636 LUMO = 0.155663701505702 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B2u nocc = 1 HOMO = -0.570532215704637 LUMO = 0.155663701505702 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B3u nocc = 1 HOMO = -0.570532215704637 LUMO = 0.155663701505702 + mo_energy = [-0.57053222 0.1556637 1.03056747] +beta-Ag nocc = 2 HOMO = -0.73052502756019 LUMO = 0.164494619847001 + mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 + 1.41078679 2.56095567 2.56095567] +beta-B1g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B2g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B3g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B1u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B2u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B3u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +multiplicity = 3.7570718 2S+1 = 4.0035343 +E1 = -73.91190492197364 Ecoul = 19.518721532331643 +cycle= 52 E= -54.393183389642 delta_E= 1.42e-14 |g|= 2.46e-12 |ddm|= 1.73e-12 + CPU time for cycle= 52 11.04 sec, wall time 1.85 sec +diis-norm(errvec)=3.48374e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570532215704615 LUMO (Ag) = 0.138978809548312 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16501425668627 LUMO = 0.138978809548312 + mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 + 1.29132757 2.38199042 2.38199042] +alpha-B1g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B2g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B3g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B1u nocc = 1 HOMO = -0.570532215704615 LUMO = 0.1556637015057 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B2u nocc = 1 HOMO = -0.570532215704616 LUMO = 0.1556637015057 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B3u nocc = 1 HOMO = -0.570532215704616 LUMO = 0.1556637015057 + mo_energy = [-0.57053222 0.1556637 1.03056747] +beta-Ag nocc = 2 HOMO = -0.730525027560572 LUMO = 0.164494619846957 + mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 + 1.41078679 2.56095567 2.56095567] +beta-B1g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B2g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B3g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B1u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B2u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B3u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +multiplicity = 3.7570718 2S+1 = 4.0035343 +E1 = -73.91190492197326 Ecoul = 19.518721532331234 +cycle= 53 E= -54.393183389642 delta_E= -2.13e-14 |g|= 2.1e-12 |ddm|= 1.47e-12 + CPU time for cycle= 53 11.22 sec, wall time 1.90 sec +diis-norm(errvec)=2.96723e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570532215704597 LUMO (Ag) = 0.138978809548288 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16501425668626 LUMO = 0.138978809548288 + mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 + 1.29132757 2.38199042 2.38199042] +alpha-B1g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B2g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B3g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B1u nocc = 1 HOMO = -0.570532215704597 LUMO = 0.155663701505698 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B2u nocc = 1 HOMO = -0.570532215704597 LUMO = 0.155663701505698 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B3u nocc = 1 HOMO = -0.570532215704597 LUMO = 0.155663701505698 + mo_energy = [-0.57053222 0.1556637 1.03056747] +beta-Ag nocc = 2 HOMO = -0.730525027560897 LUMO = 0.16449461984692 + mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 + 1.41078679 2.56095567 2.56095567] +beta-B1g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B2g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B3g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B1u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B2u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B3u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +multiplicity = 3.7570718 2S+1 = 4.0035343 +E1 = -73.91190492197293 Ecoul = 19.518721532330915 +cycle= 54 E= -54.393183389642 delta_E= 7.11e-15 |g|= 1.79e-12 |ddm|= 1.26e-12 + CPU time for cycle= 54 11.24 sec, wall time 1.82 sec +diis-norm(errvec)=2.52664e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570532215704581 LUMO (Ag) = 0.138978809548267 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16501425668625 LUMO = 0.138978809548267 + mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 + 1.29132757 2.38199042 2.38199042] +alpha-B1g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B2g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B3g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B1u nocc = 1 HOMO = -0.570532215704581 LUMO = 0.155663701505697 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B2u nocc = 1 HOMO = -0.570532215704581 LUMO = 0.155663701505697 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B3u nocc = 1 HOMO = -0.570532215704581 LUMO = 0.155663701505697 + mo_energy = [-0.57053222 0.1556637 1.03056747] +beta-Ag nocc = 2 HOMO = -0.730525027561173 LUMO = 0.164494619846887 + mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 + 1.41078679 2.56095567 2.56095567] +beta-B1g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B2g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B3g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B1u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B2u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B3u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +multiplicity = 3.7570718 2S+1 = 4.0035343 +E1 = -73.91190492197263 Ecoul = 19.51872153233063 +cycle= 55 E= -54.393183389642 delta_E= 1.42e-14 |g|= 1.52e-12 |ddm|= 1.07e-12 + CPU time for cycle= 55 11.21 sec, wall time 1.89 sec +diis-norm(errvec)=2.15311e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570532215704566 LUMO (Ag) = 0.138978809548251 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16501425668624 LUMO = 0.138978809548251 + mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 + 1.29132757 2.38199042 2.38199042] +alpha-B1g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B2g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B3g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B1u nocc = 1 HOMO = -0.570532215704566 LUMO = 0.155663701505696 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B2u nocc = 1 HOMO = -0.570532215704566 LUMO = 0.155663701505696 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B3u nocc = 1 HOMO = -0.570532215704567 LUMO = 0.155663701505696 + mo_energy = [-0.57053222 0.1556637 1.03056747] +beta-Ag nocc = 2 HOMO = -0.730525027561406 LUMO = 0.16449461984686 + mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 + 1.41078679 2.56095567 2.56095567] +beta-B1g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B2g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B3g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B1u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B2u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B3u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +multiplicity = 3.7570718 2S+1 = 4.0035343 +E1 = -73.9119049219724 Ecoul = 19.518721532330396 +cycle= 56 E= -54.393183389642 delta_E= 7.11e-15 |g|= 1.3e-12 |ddm|= 9.13e-13 + CPU time for cycle= 56 10.88 sec, wall time 1.80 sec +diis-norm(errvec)=1.83917e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570532215704554 LUMO (Ag) = 0.138978809548236 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16501425668624 LUMO = 0.138978809548236 + mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 + 1.29132757 2.38199042 2.38199042] +alpha-B1g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B2g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B3g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B1u nocc = 1 HOMO = -0.570532215704554 LUMO = 0.155663701505696 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B2u nocc = 1 HOMO = -0.570532215704554 LUMO = 0.155663701505695 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B3u nocc = 1 HOMO = -0.570532215704554 LUMO = 0.155663701505696 + mo_energy = [-0.57053222 0.1556637 1.03056747] +beta-Ag nocc = 2 HOMO = -0.730525027561604 LUMO = 0.164494619846838 + mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 + 1.41078679 2.56095567 2.56095567] +beta-B1g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B2g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B3g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B1u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B2u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B3u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +multiplicity = 3.7570718 2S+1 = 4.0035343 +E1 = -73.91190492197221 Ecoul = 19.518721532330183 +cycle= 57 E= -54.393183389642 delta_E= -2.84e-14 |g|= 1.1e-12 |ddm|= 7.78e-13 + CPU time for cycle= 57 10.38 sec, wall time 1.71 sec +diis-norm(errvec)=1.56066e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570532215704543 LUMO (Ag) = 0.138978809548224 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16501425668623 LUMO = 0.138978809548224 + mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 + 1.29132757 2.38199042 2.38199042] +alpha-B1g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B2g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B3g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B1u nocc = 1 HOMO = -0.570532215704543 LUMO = 0.155663701505695 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B2u nocc = 1 HOMO = -0.570532215704543 LUMO = 0.155663701505695 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B3u nocc = 1 HOMO = -0.570532215704543 LUMO = 0.155663701505695 + mo_energy = [-0.57053222 0.1556637 1.03056747] +beta-Ag nocc = 2 HOMO = -0.730525027561773 LUMO = 0.164494619846819 + mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 + 1.41078679 2.56095567 2.56095567] +beta-B1g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B2g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B3g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B1u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B2u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B3u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +multiplicity = 3.7570718 2S+1 = 4.0035343 +E1 = -73.91190492197202 Ecoul = 19.51872153233001 +cycle= 58 E= -54.393183389642 delta_E= 7.11e-15 |g|= 9.43e-13 |ddm|= 6.62e-13 + CPU time for cycle= 58 10.13 sec, wall time 1.70 sec +diis-norm(errvec)=1.33279e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570532215704533 LUMO (Ag) = 0.138978809548215 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16501425668623 LUMO = 0.138978809548215 + mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 + 1.29132757 2.38199042 2.38199042] +alpha-B1g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B2g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B3g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B1u nocc = 1 HOMO = -0.570532215704533 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B2u nocc = 1 HOMO = -0.570532215704533 LUMO = 0.155663701505695 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B3u nocc = 1 HOMO = -0.570532215704534 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +beta-Ag nocc = 2 HOMO = -0.730525027561917 LUMO = 0.164494619846802 + mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 + 1.41078679 2.56095567 2.56095567] +beta-B1g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B2g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B3g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B1u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B2u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B3u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +multiplicity = 3.7570718 2S+1 = 4.0035343 +E1 = -73.91190492197185 Ecoul = 19.51872153232987 +cycle= 59 E= -54.393183389642 delta_E= 3.55e-14 |g|= 8.03e-13 |ddm|= 5.64e-13 + CPU time for cycle= 59 10.53 sec, wall time 1.79 sec +diis-norm(errvec)=1.13518e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570532215704525 LUMO (Ag) = 0.138978809548206 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16501425668622 LUMO = 0.138978809548206 + mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 + 1.29132757 2.38199042 2.38199042] +alpha-B1g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B2g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B3g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B1u nocc = 1 HOMO = -0.570532215704525 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B2u nocc = 1 HOMO = -0.570532215704525 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B3u nocc = 1 HOMO = -0.570532215704525 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +beta-Ag nocc = 2 HOMO = -0.730525027562038 LUMO = 0.164494619846789 + mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 + 1.41078679 2.56095567 2.56095567] +beta-B1g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B2g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B3g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B1u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B2u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B3u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +multiplicity = 3.7570718 2S+1 = 4.0035343 +E1 = -73.9119049219718 Ecoul = 19.518721532329756 +cycle= 60 E= -54.393183389642 delta_E= -5.68e-14 |g|= 6.84e-13 |ddm|= 4.82e-13 + CPU time for cycle= 60 10.57 sec, wall time 1.71 sec +diis-norm(errvec)=9.68081e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570532215704518 LUMO (Ag) = 0.1389788095482 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16501425668622 LUMO = 0.1389788095482 + mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 + 1.29132757 2.38199042 2.38199042] +alpha-B1g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B2g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B3g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B1u nocc = 1 HOMO = -0.570532215704518 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B2u nocc = 1 HOMO = -0.570532215704518 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B3u nocc = 1 HOMO = -0.570532215704518 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +beta-Ag nocc = 2 HOMO = -0.730525027562141 LUMO = 0.164494619846777 + mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 + 1.41078679 2.56095567 2.56095567] +beta-B1g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B2g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B3g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B1u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B2u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B3u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +multiplicity = 3.7570718 2S+1 = 4.0035343 +E1 = -73.91190492197165 Ecoul = 19.518721532329643 +cycle= 61 E= -54.393183389642 delta_E= 2.84e-14 |g|= 5.84e-13 |ddm|= 4.08e-13 + CPU time for cycle= 61 11.25 sec, wall time 1.89 sec +diis-norm(errvec)=8.26611e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570532215704511 LUMO (Ag) = 0.138978809548194 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16501425668621 LUMO = 0.138978809548194 + mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 + 1.29132757 2.38199042 2.38199042] +alpha-B1g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B2g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B3g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B1u nocc = 1 HOMO = -0.570532215704511 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B2u nocc = 1 HOMO = -0.570532215704511 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B3u nocc = 1 HOMO = -0.570532215704512 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +beta-Ag nocc = 2 HOMO = -0.730525027562229 LUMO = 0.164494619846767 + mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 + 1.41078679 2.56095567 2.56095567] +beta-B1g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B2g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B3g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B1u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B2u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B3u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +multiplicity = 3.7570718 2S+1 = 4.0035343 +E1 = -73.91190492197157 Ecoul = 19.518721532329558 +cycle= 62 E= -54.393183389642 delta_E= 0 |g|= 4.95e-13 |ddm|= 3.52e-13 + CPU time for cycle= 62 10.83 sec, wall time 1.80 sec +diis-norm(errvec)=7.00734e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570532215704506 LUMO (Ag) = 0.13897880954819 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16501425668621 LUMO = 0.13897880954819 + mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 + 1.29132757 2.38199042 2.38199042] +alpha-B1g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B2g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B3g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B1u nocc = 1 HOMO = -0.570532215704506 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B2u nocc = 1 HOMO = -0.570532215704506 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B3u nocc = 1 HOMO = -0.570532215704506 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +beta-Ag nocc = 2 HOMO = -0.730525027562304 LUMO = 0.164494619846758 + mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 + 1.41078679 2.56095567 2.56095567] +beta-B1g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B2g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B3g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B1u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B2u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B3u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +multiplicity = 3.7570718 2S+1 = 4.0035343 +E1 = -73.91190492197148 Ecoul = 19.518721532329472 +cycle= 63 E= -54.393183389642 delta_E= 0 |g|= 4.2e-13 |ddm|= 2.99e-13 + CPU time for cycle= 63 10.55 sec, wall time 1.80 sec +diis-norm(errvec)=5.94974e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570532215704501 LUMO (Ag) = 0.138978809548185 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16501425668621 LUMO = 0.138978809548185 + mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 + 1.29132757 2.38199042 2.38199042] +alpha-B1g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B2g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B3g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B1u nocc = 1 HOMO = -0.570532215704502 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B2u nocc = 1 HOMO = -0.570532215704501 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B3u nocc = 1 HOMO = -0.570532215704501 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +beta-Ag nocc = 2 HOMO = -0.730525027562368 LUMO = 0.164494619846751 + mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 + 1.41078679 2.56095567 2.56095567] +beta-B1g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B2g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B3g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B1u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B2u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B3u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +multiplicity = 3.7570718 2S+1 = 4.0035343 +E1 = -73.91190492197141 Ecoul = 19.51872153232941 +cycle= 64 E= -54.393183389642 delta_E= 7.11e-15 |g|= 3.58e-13 |ddm|= 2.5e-13 + CPU time for cycle= 64 10.73 sec, wall time 1.80 sec +diis-norm(errvec)=5.0628e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570532215704497 LUMO (Ag) = 0.138978809548182 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1650142566862 LUMO = 0.138978809548182 + mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 + 1.29132757 2.38199042 2.38199042] +alpha-B1g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B2g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B3g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B1u nocc = 1 HOMO = -0.570532215704498 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B2u nocc = 1 HOMO = -0.570532215704497 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B3u nocc = 1 HOMO = -0.570532215704498 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +beta-Ag nocc = 2 HOMO = -0.730525027562421 LUMO = 0.164494619846745 + mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 + 1.41078679 2.56095567 2.56095567] +beta-B1g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B2g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B3g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B1u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B2u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B3u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +multiplicity = 3.7570718 2S+1 = 4.0035343 +E1 = -73.91190492197134 Ecoul = 19.51872153232935 +cycle= 65 E= -54.393183389642 delta_E= 1.42e-14 |g|= 3.09e-13 |ddm|= 2.13e-13 + CPU time for cycle= 65 10.83 sec, wall time 1.81 sec +diis-norm(errvec)=4.36355e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570532215704494 LUMO (Ag) = 0.138978809548179 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1650142566862 LUMO = 0.138978809548179 + mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 + 1.29132757 2.38199042 2.38199042] +alpha-B1g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B2g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B3g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B1u nocc = 1 HOMO = -0.570532215704495 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B2u nocc = 1 HOMO = -0.570532215704494 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B3u nocc = 1 HOMO = -0.570532215704494 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +beta-Ag nocc = 2 HOMO = -0.730525027562468 LUMO = 0.16449461984674 + mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 + 1.41078679 2.56095567 2.56095567] +beta-B1g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B2g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B3g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B1u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B2u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B3u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +multiplicity = 3.7570718 2S+1 = 4.0035343 +E1 = -73.91190492197133 Ecoul = 19.51872153232932 +cycle= 66 E= -54.393183389642 delta_E= -1.42e-14 |g|= 2.63e-13 |ddm|= 1.87e-13 + CPU time for cycle= 66 10.71 sec, wall time 1.79 sec +diis-norm(errvec)=3.73934e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570532215704491 LUMO (Ag) = 0.138978809548177 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1650142566862 LUMO = 0.138978809548177 + mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 + 1.29132757 2.38199042 2.38199042] +alpha-B1g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B2g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B3g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B1u nocc = 1 HOMO = -0.570532215704492 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B2u nocc = 1 HOMO = -0.570532215704491 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B3u nocc = 1 HOMO = -0.570532215704491 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +beta-Ag nocc = 2 HOMO = -0.730525027562506 LUMO = 0.164494619846735 + mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 + 1.41078679 2.56095567 2.56095567] +beta-B1g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B2g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B3g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B1u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B2u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B3u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +multiplicity = 3.7570718 2S+1 = 4.0035343 +E1 = -73.9119049219713 Ecoul = 19.518721532329273 +cycle= 67 E= -54.393183389642 delta_E= -2.13e-14 |g|= 2.24e-13 |ddm|= 1.59e-13 + CPU time for cycle= 67 10.46 sec, wall time 1.71 sec +diis-norm(errvec)=3.17072e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570532215704488 LUMO (Ag) = 0.138978809548175 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1650142566862 LUMO = 0.138978809548175 + mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 + 1.29132757 2.38199042 2.38199042] +alpha-B1g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B2g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B3g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B1u nocc = 1 HOMO = -0.570532215704489 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B2u nocc = 1 HOMO = -0.570532215704488 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B3u nocc = 1 HOMO = -0.570532215704488 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +beta-Ag nocc = 2 HOMO = -0.730525027562539 LUMO = 0.164494619846732 + mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 + 1.41078679 2.56095567 2.56095567] +beta-B1g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B2g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B3g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B1u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B2u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B3u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +multiplicity = 3.7570718 2S+1 = 4.0035343 +E1 = -73.91190492197124 Ecoul = 19.518721532329234 +cycle= 68 E= -54.393183389642 delta_E= 2.13e-14 |g|= 1.86e-13 |ddm|= 1.34e-13 + CPU time for cycle= 68 10.56 sec, wall time 1.79 sec +diis-norm(errvec)=2.63705e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570532215704486 LUMO (Ag) = 0.138978809548172 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1650142566862 LUMO = 0.138978809548172 + mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 + 1.29132757 2.38199042 2.38199042] +alpha-B1g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B2g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B3g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B1u nocc = 1 HOMO = -0.570532215704487 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B2u nocc = 1 HOMO = -0.570532215704486 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B3u nocc = 1 HOMO = -0.570532215704487 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +beta-Ag nocc = 2 HOMO = -0.730525027562568 LUMO = 0.164494619846728 + mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 + 1.41078679 2.56095567 2.56095567] +beta-B1g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B2g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B3g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B1u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B2u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B3u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +multiplicity = 3.7570718 2S+1 = 4.0035343 +E1 = -73.9119049219712 Ecoul = 19.518721532329213 +cycle= 69 E= -54.393183389642 delta_E= 1.42e-14 |g|= 1.61e-13 |ddm|= 1.13e-13 + CPU time for cycle= 69 10.25 sec, wall time 1.70 sec +diis-norm(errvec)=2.27625e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570532215704485 LUMO (Ag) = 0.138978809548171 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1650142566862 LUMO = 0.138978809548171 + mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 + 1.29132757 2.38199042 2.38199042] +alpha-B1g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B2g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B3g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B1u nocc = 1 HOMO = -0.570532215704485 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B2u nocc = 1 HOMO = -0.570532215704485 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B3u nocc = 1 HOMO = -0.570532215704485 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +beta-Ag nocc = 2 HOMO = -0.730525027562592 LUMO = 0.164494619846726 + mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 + 1.41078679 2.56095567 2.56095567] +beta-B1g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B2g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B3g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B1u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B2u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B3u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +multiplicity = 3.7570718 2S+1 = 4.0035343 +E1 = -73.91190492197119 Ecoul = 19.518721532329188 +cycle= 70 E= -54.393183389642 delta_E= -7.11e-15 |g|= 1.37e-13 |ddm|= 9.38e-14 + CPU time for cycle= 70 11.13 sec, wall time 1.81 sec +diis-norm(errvec)=1.93577e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570532215704483 LUMO (Ag) = 0.138978809548169 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16501425668619 LUMO = 0.138978809548169 + mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 + 1.29132757 2.38199042 2.38199042] +alpha-B1g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B2g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B3g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B1u nocc = 1 HOMO = -0.570532215704484 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B2u nocc = 1 HOMO = -0.570532215704483 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B3u nocc = 1 HOMO = -0.570532215704483 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +beta-Ag nocc = 2 HOMO = -0.730525027562612 LUMO = 0.164494619846723 + mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 + 1.41078679 2.56095567 2.56095567] +beta-B1g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B2g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B3g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B1u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B2u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B3u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +multiplicity = 3.7570718 2S+1 = 4.0035343 +E1 = -73.91190492197117 Ecoul = 19.518721532329174 +cycle= 71 E= -54.393183389642 delta_E= 0 |g|= 1.18e-13 |ddm|= 8.57e-14 + CPU time for cycle= 71 11.00 sec, wall time 1.89 sec +diis-norm(errvec)=1.67007e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570532215704482 LUMO (Ag) = 0.138978809548168 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16501425668619 LUMO = 0.138978809548168 + mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 + 1.29132757 2.38199042 2.38199042] +alpha-B1g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B2g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B3g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B1u nocc = 1 HOMO = -0.570532215704482 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B2u nocc = 1 HOMO = -0.570532215704482 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B3u nocc = 1 HOMO = -0.570532215704482 LUMO = 0.155663701505693 + mo_energy = [-0.57053222 0.1556637 1.03056747] +beta-Ag nocc = 2 HOMO = -0.730525027562629 LUMO = 0.164494619846721 + mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 + 1.41078679 2.56095567 2.56095567] +beta-B1g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B2g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B3g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B1u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B2u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B3u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +multiplicity = 3.7570718 2S+1 = 4.0035343 +E1 = -73.91190492197117 Ecoul = 19.518721532329153 +cycle= 72 E= -54.393183389642 delta_E= -2.13e-14 |g|= 1.03e-13 |ddm|= 6.94e-14 + CPU time for cycle= 72 10.83 sec, wall time 1.81 sec +diis-norm(errvec)=1.4534e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570532215704481 LUMO (Ag) = 0.138978809548167 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16501425668619 LUMO = 0.138978809548167 + mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 + 1.29132757 2.38199042 2.38199042] +alpha-B1g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B2g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B3g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B1u nocc = 1 HOMO = -0.570532215704481 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B2u nocc = 1 HOMO = -0.570532215704481 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B3u nocc = 1 HOMO = -0.570532215704481 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +beta-Ag nocc = 2 HOMO = -0.730525027562645 LUMO = 0.164494619846719 + mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 + 1.41078679 2.56095567 2.56095567] +beta-B1g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B2g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B3g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B1u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B2u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B3u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +multiplicity = 3.7570718 2S+1 = 4.0035343 +E1 = -73.91190492197111 Ecoul = 19.518721532329128 +cycle= 73 E= -54.393183389642 delta_E= 2.84e-14 |g|= 8.45e-14 |ddm|= 6.67e-14 + CPU time for cycle= 73 11.03 sec, wall time 1.79 sec +diis-norm(errvec)=1.19566e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570532215704479 LUMO (Ag) = 0.138978809548167 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16501425668619 LUMO = 0.138978809548167 + mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 + 1.29132757 2.38199042 2.38199042] +alpha-B1g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B2g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B3g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B1u nocc = 1 HOMO = -0.57053221570448 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B2u nocc = 1 HOMO = -0.57053221570448 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B3u nocc = 1 HOMO = -0.570532215704479 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +beta-Ag nocc = 2 HOMO = -0.730525027562657 LUMO = 0.164494619846718 + mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 + 1.41078679 2.56095567 2.56095567] +beta-B1g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B2g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B3g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B1u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B2u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B3u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +multiplicity = 3.7570718 2S+1 = 4.0035343 +E1 = -73.91190492197111 Ecoul = 19.518721532329113 +cycle= 74 E= -54.393183389642 delta_E= -1.42e-14 |g|= 7.26e-14 |ddm|= 4.53e-14 + CPU time for cycle= 74 10.64 sec, wall time 1.80 sec +diis-norm(errvec)=1.04013e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570532215704479 LUMO (Ag) = 0.138978809548166 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16501425668619 LUMO = 0.138978809548166 + mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 + 1.29132757 2.38199042 2.38199042] +alpha-B1g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B2g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B3g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B1u nocc = 1 HOMO = -0.570532215704479 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B2u nocc = 1 HOMO = -0.570532215704479 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B3u nocc = 1 HOMO = -0.570532215704479 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +beta-Ag nocc = 2 HOMO = -0.730525027562668 LUMO = 0.164494619846716 + mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 + 1.41078679 2.56095567 2.56095567] +beta-B1g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B2g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B3g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B1u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B2u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B3u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +multiplicity = 3.7570718 2S+1 = 4.0035343 +E1 = -73.91190492197111 Ecoul = 19.518721532329117 +cycle= 75 E= -54.393183389642 delta_E= 7.11e-15 |g|= 5.8e-14 |ddm|= 4.44e-14 + CPU time for cycle= 75 10.57 sec, wall time 1.72 sec +diis-norm(errvec)=8.27349e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570532215704478 LUMO (Ag) = 0.138978809548166 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16501425668619 LUMO = 0.138978809548166 + mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 + 1.29132757 2.38199042 2.38199042] +alpha-B1g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B2g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B3g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B1u nocc = 1 HOMO = -0.570532215704479 LUMO = 0.155663701505693 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B2u nocc = 1 HOMO = -0.570532215704478 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B3u nocc = 1 HOMO = -0.570532215704478 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +beta-Ag nocc = 2 HOMO = -0.730525027562678 LUMO = 0.164494619846715 + mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 + 1.41078679 2.56095567 2.56095567] +beta-B1g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B2g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B3g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B1u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B2u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B3u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +multiplicity = 3.7570718 2S+1 = 4.0035343 +E1 = -73.91190492197111 Ecoul = 19.5187215323291 +cycle= 76 E= -54.393183389642 delta_E= -2.13e-14 |g|= 5.12e-14 |ddm|= 3.36e-14 + CPU time for cycle= 76 11.09 sec, wall time 1.89 sec +diis-norm(errvec)=7.23075e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570532215704478 LUMO (Ag) = 0.138978809548165 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16501425668619 LUMO = 0.138978809548165 + mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 + 1.29132757 2.38199042 2.38199042] +alpha-B1g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B2g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B3g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B1u nocc = 1 HOMO = -0.570532215704478 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B2u nocc = 1 HOMO = -0.570532215704478 LUMO = 0.155663701505693 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B3u nocc = 1 HOMO = -0.570532215704478 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +beta-Ag nocc = 2 HOMO = -0.730525027562685 LUMO = 0.164494619846714 + mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 + 1.41078679 2.56095567 2.56095567] +beta-B1g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B2g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B3g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B1u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B2u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B3u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +multiplicity = 3.7570718 2S+1 = 4.0035343 +E1 = -73.91190492197109 Ecoul = 19.518721532329096 +cycle= 77 E= -54.393183389642 delta_E= 2.84e-14 |g|= 4.36e-14 |ddm|= 3.03e-14 + CPU time for cycle= 77 11.27 sec, wall time 1.90 sec +diis-norm(errvec)=6.1953e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570532215704477 LUMO (Ag) = 0.138978809548165 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16501425668619 LUMO = 0.138978809548165 + mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 + 1.29132757 2.38199042 2.38199042] +alpha-B1g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B2g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B3g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B1u nocc = 1 HOMO = -0.570532215704477 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B2u nocc = 1 HOMO = -0.570532215704477 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B3u nocc = 1 HOMO = -0.570532215704477 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +beta-Ag nocc = 2 HOMO = -0.730525027562691 LUMO = 0.164494619846713 + mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 + 1.41078679 2.56095567 2.56095567] +beta-B1g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B2g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B3g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B1u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B2u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B3u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +multiplicity = 3.7570718 2S+1 = 4.0035343 +E1 = -73.91190492197104 Ecoul = 19.51872153232907 +cycle= 78 E= -54.393183389642 delta_E= 1.42e-14 |g|= 3.52e-14 |ddm|= 2.3e-14 + CPU time for cycle= 78 11.10 sec, wall time 1.81 sec +diis-norm(errvec)=5.04209e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570532215704476 LUMO (Ag) = 0.138978809548165 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16501425668619 LUMO = 0.138978809548165 + mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 + 1.29132757 2.38199042 2.38199042] +alpha-B1g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B2g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B3g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B1u nocc = 1 HOMO = -0.570532215704477 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B2u nocc = 1 HOMO = -0.570532215704477 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B3u nocc = 1 HOMO = -0.570532215704476 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +beta-Ag nocc = 2 HOMO = -0.730525027562698 LUMO = 0.164494619846713 + mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 + 1.41078679 2.56095567 2.56095567] +beta-B1g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B2g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B3g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B1u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B2u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B3u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +multiplicity = 3.7570718 2S+1 = 4.0035343 +E1 = -73.91190492197106 Ecoul = 19.518721532329078 +cycle= 79 E= -54.393183389642 delta_E= 0 |g|= 3.14e-14 |ddm|= 2.31e-14 + CPU time for cycle= 79 10.87 sec, wall time 1.80 sec +diis-norm(errvec)=4.34726e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570532215704476 LUMO (Ag) = 0.138978809548164 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16501425668619 LUMO = 0.138978809548164 + mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 + 1.29132757 2.38199042 2.38199042] +alpha-B1g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B2g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B3g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B1u nocc = 1 HOMO = -0.570532215704477 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B2u nocc = 1 HOMO = -0.570532215704476 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B3u nocc = 1 HOMO = -0.570532215704476 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +beta-Ag nocc = 2 HOMO = -0.730525027562702 LUMO = 0.164494619846713 + mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 + 1.41078679 2.56095567 2.56095567] +beta-B1g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B2g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B3g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B1u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B2u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B3u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +multiplicity = 3.7570718 2S+1 = 4.0035343 +E1 = -73.91190492197106 Ecoul = 19.51872153232906 +cycle= 80 E= -54.393183389642 delta_E= -2.13e-14 |g|= 3.01e-14 |ddm|= 1.68e-14 + CPU time for cycle= 80 10.74 sec, wall time 1.80 sec +diis-norm(errvec)=4.0627e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570532215704476 LUMO (Ag) = 0.138978809548164 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16501425668619 LUMO = 0.138978809548164 + mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 + 1.29132757 2.38199042 2.38199042] +alpha-B1g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B2g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B3g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B1u nocc = 1 HOMO = -0.570532215704476 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B2u nocc = 1 HOMO = -0.570532215704476 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B3u nocc = 1 HOMO = -0.570532215704476 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +beta-Ag nocc = 2 HOMO = -0.730525027562706 LUMO = 0.164494619846712 + mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 + 1.41078679 2.56095567 2.56095567] +beta-B1g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B2g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B3g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B1u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B2u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B3u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +multiplicity = 3.7570718 2S+1 = 4.0035343 +E1 = -73.9119049219711 Ecoul = 19.518721532329074 +cycle= 81 E= -54.393183389642 delta_E= -2.84e-14 |g|= 2.67e-14 |ddm|= 1.55e-14 + CPU time for cycle= 81 11.07 sec, wall time 2.01 sec +diis-norm(errvec)=3.57452e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570532215704476 LUMO (Ag) = 0.138978809548165 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16501425668619 LUMO = 0.138978809548165 + mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 + 1.29132757 2.38199042 2.38199042] +alpha-B1g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B2g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B3g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B1u nocc = 1 HOMO = -0.570532215704476 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B2u nocc = 1 HOMO = -0.570532215704476 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B3u nocc = 1 HOMO = -0.570532215704476 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +beta-Ag nocc = 2 HOMO = -0.730525027562709 LUMO = 0.164494619846712 + mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 + 1.41078679 2.56095567 2.56095567] +beta-B1g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B2g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B3g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B1u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B2u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B3u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +multiplicity = 3.7570718 2S+1 = 4.0035343 +E1 = -73.91190492197107 Ecoul = 19.51872153232906 +cycle= 82 E= -54.393183389642 delta_E= 1.42e-14 |g|= 2.03e-14 |ddm|= 1.21e-14 + CPU time for cycle= 82 11.01 sec, wall time 1.78 sec +diis-norm(errvec)=3.01777e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570532215704475 LUMO (Ag) = 0.138978809548164 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16501425668619 LUMO = 0.138978809548164 + mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 + 1.29132757 2.38199042 2.38199042] +alpha-B1g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B2g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B3g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B1u nocc = 1 HOMO = -0.570532215704476 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B2u nocc = 1 HOMO = -0.570532215704476 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B3u nocc = 1 HOMO = -0.570532215704475 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +beta-Ag nocc = 2 HOMO = -0.730525027562712 LUMO = 0.164494619846712 + mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 + 1.41078679 2.56095567 2.56095567] +beta-B1g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B2g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B3g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B1u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B2u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B3u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +multiplicity = 3.7570718 2S+1 = 4.0035343 +E1 = -73.91190492197109 Ecoul = 19.518721532329067 +cycle= 83 E= -54.393183389642 delta_E= -7.11e-15 |g|= 1.67e-14 |ddm|= 1.03e-14 + CPU time for cycle= 83 10.78 sec, wall time 1.80 sec +diis-norm(errvec)=2.50196e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570532215704475 LUMO (Ag) = 0.138978809548163 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16501425668619 LUMO = 0.138978809548163 + mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 + 1.29132757 2.38199042 2.38199042] +alpha-B1g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B2g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B3g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B1u nocc = 1 HOMO = -0.570532215704475 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B2u nocc = 1 HOMO = -0.570532215704476 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B3u nocc = 1 HOMO = -0.570532215704475 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +beta-Ag nocc = 2 HOMO = -0.730525027562715 LUMO = 0.164494619846711 + mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 + 1.41078679 2.56095567 2.56095567] +beta-B1g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B2g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B3g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B1u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B2u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B3u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +multiplicity = 3.7570718 2S+1 = 4.0035343 +E1 = -73.91190492197109 Ecoul = 19.51872153232906 +cycle= 84 E= -54.393183389642 delta_E= -7.11e-15 |g|= 1.81e-14 |ddm|= 8.55e-15 + CPU time for cycle= 84 11.52 sec, wall time 1.91 sec +diis-norm(errvec)=2.32793e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570532215704475 LUMO (Ag) = 0.138978809548163 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16501425668619 LUMO = 0.138978809548163 + mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 + 1.29132757 2.38199042 2.38199042] +alpha-B1g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B2g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B3g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B1u nocc = 1 HOMO = -0.570532215704475 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B2u nocc = 1 HOMO = -0.570532215704475 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B3u nocc = 1 HOMO = -0.570532215704475 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +beta-Ag nocc = 2 HOMO = -0.730525027562717 LUMO = 0.164494619846711 + mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 + 1.41078679 2.56095567 2.56095567] +beta-B1g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B2g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B3g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B1u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B2u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B3u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +multiplicity = 3.7570718 2S+1 = 4.0035343 +E1 = -73.91190492197106 Ecoul = 19.518721532329053 +cycle= 85 E= -54.393183389642 delta_E= 2.13e-14 |g|= 1.25e-14 |ddm|= 1.17e-14 + CPU time for cycle= 85 11.14 sec, wall time 1.90 sec +diis-norm(errvec)=1.5819e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570532215704475 LUMO (Ag) = 0.138978809548163 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16501425668619 LUMO = 0.138978809548163 + mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 + 1.29132757 2.38199042 2.38199042] +alpha-B1g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B2g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B3g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B1u nocc = 1 HOMO = -0.570532215704475 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B2u nocc = 1 HOMO = -0.570532215704475 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B3u nocc = 1 HOMO = -0.570532215704475 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +beta-Ag nocc = 2 HOMO = -0.730525027562718 LUMO = 0.164494619846711 + mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 + 1.41078679 2.56095567 2.56095567] +beta-B1g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B2g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B3g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B1u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B2u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B3u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +multiplicity = 3.7570718 2S+1 = 4.0035343 +E1 = -73.91190492197106 Ecoul = 19.51872153232905 +cycle= 86 E= -54.393183389642 delta_E= 0 |g|= 1.3e-14 |ddm|= 8.22e-15 + CPU time for cycle= 86 11.33 sec, wall time 1.81 sec +diis-norm(errvec)=1.46351e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570532215704475 LUMO (Ag) = 0.138978809548163 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16501425668619 LUMO = 0.138978809548163 + mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 + 1.29132757 2.38199042 2.38199042] +alpha-B1g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B2g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B3g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B1u nocc = 1 HOMO = -0.570532215704475 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B2u nocc = 1 HOMO = -0.570532215704475 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B3u nocc = 1 HOMO = -0.570532215704475 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +beta-Ag nocc = 2 HOMO = -0.73052502756272 LUMO = 0.16449461984671 + mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 + 1.41078679 2.56095567 2.56095567] +beta-B1g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B2g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B3g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B1u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B2u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B3u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +multiplicity = 3.7570718 2S+1 = 4.0035343 +E1 = -73.91190492197109 Ecoul = 19.51872153232906 +cycle= 87 E= -54.393183389642 delta_E= -2.13e-14 |g|= 1.21e-14 |ddm|= 9.66e-15 + CPU time for cycle= 87 11.06 sec, wall time 1.89 sec +diis-norm(errvec)=1.48848e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570532215704475 LUMO (Ag) = 0.138978809548163 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16501425668619 LUMO = 0.138978809548163 + mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 + 1.29132757 2.38199042 2.38199042] +alpha-B1g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B2g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B3g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B1u nocc = 1 HOMO = -0.570532215704475 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B2u nocc = 1 HOMO = -0.570532215704475 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B3u nocc = 1 HOMO = -0.570532215704475 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +beta-Ag nocc = 2 HOMO = -0.730525027562721 LUMO = 0.16449461984671 + mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 + 1.41078679 2.56095567 2.56095567] +beta-B1g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B2g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B3g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B1u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B2u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B3u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +multiplicity = 3.7570718 2S+1 = 4.0035343 +E1 = -73.91190492197109 Ecoul = 19.51872153232905 +cycle= 88 E= -54.393183389642 delta_E= -7.11e-15 |g|= 1.4e-14 |ddm|= 5.11e-15 + CPU time for cycle= 88 10.94 sec, wall time 1.81 sec +diis-norm(errvec)=1.50315e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570532215704475 LUMO (Ag) = 0.138978809548163 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16501425668619 LUMO = 0.138978809548163 + mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 + 1.29132757 2.38199042 2.38199042] +alpha-B1g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B2g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B3g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B1u nocc = 1 HOMO = -0.570532215704475 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B2u nocc = 1 HOMO = -0.570532215704475 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B3u nocc = 1 HOMO = -0.570532215704475 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +beta-Ag nocc = 2 HOMO = -0.730525027562722 LUMO = 0.16449461984671 + mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 + 1.41078679 2.56095567 2.56095567] +beta-B1g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B2g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B3g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B1u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B2u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B3u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +multiplicity = 3.7570718 2S+1 = 4.0035343 +E1 = -73.9119049219711 Ecoul = 19.51872153232906 +cycle= 89 E= -54.393183389642 delta_E= -7.11e-15 |g|= 2.02e-14 |ddm|= 3.33e-15 + CPU time for cycle= 89 11.03 sec, wall time 1.89 sec +diis-norm(errvec)=2.59302e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570532215704474 LUMO (Ag) = 0.138978809548163 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16501425668619 LUMO = 0.138978809548163 + mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 + 1.29132757 2.38199042 2.38199042] +alpha-B1g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B2g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B3g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B1u nocc = 1 HOMO = -0.570532215704475 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B2u nocc = 1 HOMO = -0.570532215704475 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B3u nocc = 1 HOMO = -0.570532215704474 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +beta-Ag nocc = 2 HOMO = -0.730525027562723 LUMO = 0.16449461984671 + mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 + 1.41078679 2.56095567 2.56095567] +beta-B1g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B2g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B3g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B1u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B2u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B3u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +multiplicity = 3.7570718 2S+1 = 4.0035343 +E1 = -73.91190492197109 Ecoul = 19.51872153232906 +cycle= 90 E= -54.393183389642 delta_E= 1.42e-14 |g|= 1.06e-14 |ddm|= 6.88e-15 + CPU time for cycle= 90 11.56 sec, wall time 1.94 sec +diis-norm(errvec)=1.60703e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570532215704474 LUMO (Ag) = 0.138978809548164 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16501425668619 LUMO = 0.138978809548164 + mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 + 1.29132757 2.38199042 2.38199042] +alpha-B1g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B2g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B3g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B1u nocc = 1 HOMO = -0.570532215704474 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B2u nocc = 1 HOMO = -0.570532215704474 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B3u nocc = 1 HOMO = -0.570532215704474 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +beta-Ag nocc = 2 HOMO = -0.730525027562724 LUMO = 0.16449461984671 + mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 + 1.41078679 2.56095567 2.56095567] +beta-B1g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B2g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B3g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B1u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B2u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B3u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +multiplicity = 3.7570718 2S+1 = 4.0035343 +E1 = -73.91190492197111 Ecoul = 19.518721532329064 +cycle= 91 E= -54.393183389642 delta_E= -2.13e-14 |g|= 1.06e-14 |ddm|= 6.44e-15 + CPU time for cycle= 91 11.58 sec, wall time 1.87 sec +diis-norm(errvec)=1.37174e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570532215704474 LUMO (Ag) = 0.138978809548164 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16501425668619 LUMO = 0.138978809548164 + mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 + 1.29132757 2.38199042 2.38199042] +alpha-B1g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B2g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B3g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B1u nocc = 1 HOMO = -0.570532215704474 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B2u nocc = 1 HOMO = -0.570532215704474 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B3u nocc = 1 HOMO = -0.570532215704474 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +beta-Ag nocc = 2 HOMO = -0.730525027562724 LUMO = 0.16449461984671 + mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 + 1.41078679 2.56095567 2.56095567] +beta-B1g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B2g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B3g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B1u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B2u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B3u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +multiplicity = 3.7570718 2S+1 = 4.0035343 +E1 = -73.91190492197107 Ecoul = 19.518721532329053 +cycle= 92 E= -54.393183389642 delta_E= 2.84e-14 |g|= 8.88e-15 |ddm|= 8.1e-15 + CPU time for cycle= 92 11.44 sec, wall time 1.91 sec +diis-norm(errvec)=1.01328e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570532215704474 LUMO (Ag) = 0.138978809548164 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16501425668619 LUMO = 0.138978809548164 + mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 + 1.29132757 2.38199042 2.38199042] +alpha-B1g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B2g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B3g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B1u nocc = 1 HOMO = -0.570532215704474 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B2u nocc = 1 HOMO = -0.570532215704474 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B3u nocc = 1 HOMO = -0.570532215704474 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +beta-Ag nocc = 2 HOMO = -0.730525027562725 LUMO = 0.164494619846711 + mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 + 1.41078679 2.56095567 2.56095567] +beta-B1g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B2g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B3g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B1u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B2u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B3u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +multiplicity = 3.7570718 2S+1 = 4.0035343 +E1 = -73.9119049219711 Ecoul = 19.51872153232906 +cycle= 93 E= -54.393183389642 delta_E= -2.13e-14 |g|= 5.83e-15 |ddm|= 3.22e-15 + CPU time for cycle= 93 11.42 sec, wall time 1.91 sec +diis-norm(errvec)=1.03195e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570532215704473 LUMO (Ag) = 0.138978809548164 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16501425668619 LUMO = 0.138978809548164 + mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 + 1.29132757 2.38199042 2.38199042] +alpha-B1g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B2g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B3g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B1u nocc = 1 HOMO = -0.570532215704474 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B2u nocc = 1 HOMO = -0.570532215704474 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B3u nocc = 1 HOMO = -0.570532215704473 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +beta-Ag nocc = 2 HOMO = -0.730525027562726 LUMO = 0.164494619846711 + mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 + 1.41078679 2.56095567 2.56095567] +beta-B1g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B2g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B3g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B1u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B2u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B3u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +multiplicity = 3.7570718 2S+1 = 4.0035343 +E1 = -73.91190492197109 Ecoul = 19.51872153232905 +cycle= 94 E= -54.393183389642 delta_E= 7.11e-15 |g|= 9.22e-15 |ddm|= 4.44e-15 + CPU time for cycle= 94 11.32 sec, wall time 1.89 sec +diis-norm(errvec)=1.14036e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570532215704473 LUMO (Ag) = 0.138978809548163 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16501425668619 LUMO = 0.138978809548163 + mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 + 1.29132757 2.38199042 2.38199042] +alpha-B1g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B2g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B3g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B1u nocc = 1 HOMO = -0.570532215704473 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B2u nocc = 1 HOMO = -0.570532215704474 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B3u nocc = 1 HOMO = -0.570532215704473 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +beta-Ag nocc = 2 HOMO = -0.730525027562727 LUMO = 0.164494619846711 + mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 + 1.41078679 2.56095567 2.56095567] +beta-B1g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B2g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B3g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B1u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B2u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B3u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +multiplicity = 3.7570718 2S+1 = 4.0035343 +E1 = -73.9119049219711 Ecoul = 19.518721532329057 +cycle= 95 E= -54.393183389642 delta_E= -1.42e-14 |g|= 7.62e-15 |ddm|= 4.66e-15 + CPU time for cycle= 95 11.00 sec, wall time 1.88 sec +diis-norm(errvec)=1.05743e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570532215704473 LUMO (Ag) = 0.138978809548163 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16501425668619 LUMO = 0.138978809548163 + mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 + 1.29132757 2.38199042 2.38199042] +alpha-B1g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B2g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B3g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B1u nocc = 1 HOMO = -0.570532215704473 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B2u nocc = 1 HOMO = -0.570532215704473 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B3u nocc = 1 HOMO = -0.570532215704473 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +beta-Ag nocc = 2 HOMO = -0.730525027562727 LUMO = 0.164494619846711 + mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 + 1.41078679 2.56095567 2.56095567] +beta-B1g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B2g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B3g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B1u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B2u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B3u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +multiplicity = 3.7570718 2S+1 = 4.0035343 +E1 = -73.9119049219711 Ecoul = 19.518721532329057 +cycle= 96 E= -54.393183389642 delta_E= 0 |g|= 6.06e-15 |ddm|= 1.78e-15 + CPU time for cycle= 96 11.46 sec, wall time 1.90 sec +diis-norm(errvec)=6.43053e-15 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570532215704473 LUMO (Ag) = 0.138978809548164 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16501425668619 LUMO = 0.138978809548164 + mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 + 1.29132757 2.38199042 2.38199042] +alpha-B1g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B2g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B3g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B1u nocc = 1 HOMO = -0.570532215704473 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B2u nocc = 1 HOMO = -0.570532215704473 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B3u nocc = 1 HOMO = -0.570532215704473 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +beta-Ag nocc = 2 HOMO = -0.730525027562727 LUMO = 0.164494619846711 + mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 + 1.41078679 2.56095567 2.56095567] +beta-B1g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B2g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B3g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B1u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B2u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B3u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +multiplicity = 3.7570718 2S+1 = 4.0035343 +E1 = -73.91190492197107 Ecoul = 19.518721532329042 +cycle= 97 E= -54.393183389642 delta_E= 1.42e-14 |g|= 8.64e-15 |ddm|= 1.33e-15 + CPU time for cycle= 97 11.45 sec, wall time 1.91 sec +diis-norm(errvec)=6.60943e-15 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570532215704473 LUMO (Ag) = 0.138978809548163 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16501425668619 LUMO = 0.138978809548163 + mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 + 1.29132757 2.38199042 2.38199042] +alpha-B1g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B2g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B3g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B1u nocc = 1 HOMO = -0.570532215704473 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B2u nocc = 1 HOMO = -0.570532215704474 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B3u nocc = 1 HOMO = -0.570532215704474 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +beta-Ag nocc = 2 HOMO = -0.730525027562728 LUMO = 0.16449461984671 + mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 + 1.41078679 2.56095567 2.56095567] +beta-B1g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B2g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B3g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B1u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B2u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B3u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +multiplicity = 3.7570718 2S+1 = 4.0035343 +E1 = -73.91190492197107 Ecoul = 19.51872153232905 +cycle= 98 E= -54.393183389642 delta_E= 1.42e-14 |g|= 7.78e-15 |ddm|= 9.99e-16 + CPU time for cycle= 98 11.44 sec, wall time 2.00 sec +diis-norm(errvec)=9.11693e-15 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570532215704473 LUMO (Ag) = 0.138978809548163 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16501425668619 LUMO = 0.138978809548163 + mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 + 1.29132757 2.38199042 2.38199042] +alpha-B1g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B2g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B3g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B1u nocc = 1 HOMO = -0.570532215704473 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B2u nocc = 1 HOMO = -0.570532215704474 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B3u nocc = 1 HOMO = -0.570532215704474 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +beta-Ag nocc = 2 HOMO = -0.730525027562728 LUMO = 0.16449461984671 + mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 + 1.41078679 2.56095567 2.56095567] +beta-B1g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B2g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B3g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B1u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B2u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B3u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +multiplicity = 3.7570718 2S+1 = 4.0035343 +E1 = -73.91190492197107 Ecoul = 19.518721532329046 +cycle= 99 E= -54.393183389642 delta_E= -7.11e-15 |g|= 4.29e-15 |ddm|= 1.11e-15 + CPU time for cycle= 99 11.33 sec, wall time 1.91 sec +diis-norm(errvec)=5.48699e-15 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570532215704473 LUMO (Ag) = 0.138978809548163 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16501425668619 LUMO = 0.138978809548163 + mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 + 1.29132757 2.38199042 2.38199042] +alpha-B1g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B2g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B3g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B1u nocc = 1 HOMO = -0.570532215704473 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B2u nocc = 1 HOMO = -0.570532215704474 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B3u nocc = 1 HOMO = -0.570532215704474 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +beta-Ag nocc = 2 HOMO = -0.730525027562729 LUMO = 0.16449461984671 + mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 + 1.41078679 2.56095567 2.56095567] +beta-B1g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B2g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B3g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B1u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B2u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B3u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +multiplicity = 3.7570718 2S+1 = 4.0035343 +E1 = -73.91190492197109 Ecoul = 19.518721532329042 +cycle= 100 E= -54.393183389642 delta_E= -2.13e-14 |g|= 6.41e-15 |ddm|= 2e-15 + CPU time for cycle= 100 10.93 sec, wall time 1.88 sec +diis-norm(errvec)=8.84668e-15 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570532215704473 LUMO (Ag) = 0.138978809548163 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16501425668619 LUMO = 0.138978809548163 + mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 + 1.29132757 2.38199042 2.38199042] +alpha-B1g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B2g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B3g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B1u nocc = 1 HOMO = -0.570532215704473 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B2u nocc = 1 HOMO = -0.570532215704474 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B3u nocc = 1 HOMO = -0.570532215704474 LUMO = 0.155663701505693 + mo_energy = [-0.57053222 0.1556637 1.03056747] +beta-Ag nocc = 2 HOMO = -0.730525027562729 LUMO = 0.16449461984671 + mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 + 1.41078679 2.56095567 2.56095567] +beta-B1g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B2g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B3g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B1u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B2u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B3u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +multiplicity = 3.7570718 2S+1 = 4.0035343 +E1 = -73.91190492197107 Ecoul = 19.518721532329046 +cycle= 101 E= -54.393183389642 delta_E= 2.13e-14 |g|= 5.22e-15 |ddm|= 5.77e-15 + CPU time for cycle= 101 11.39 sec, wall time 1.90 sec +diis-norm(errvec)=6.02829e-15 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570532215704473 LUMO (Ag) = 0.138978809548163 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16501425668619 LUMO = 0.138978809548163 + mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 + 1.29132757 2.38199042 2.38199042] +alpha-B1g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B2g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B3g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B1u nocc = 1 HOMO = -0.570532215704473 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B2u nocc = 1 HOMO = -0.570532215704474 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B3u nocc = 1 HOMO = -0.570532215704475 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +beta-Ag nocc = 2 HOMO = -0.730525027562729 LUMO = 0.16449461984671 + mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 + 1.41078679 2.56095567 2.56095567] +beta-B1g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B2g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B3g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B1u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B2u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B3u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +multiplicity = 3.7570718 2S+1 = 4.0035343 +E1 = -73.91190492197104 Ecoul = 19.518721532329042 +cycle= 102 E= -54.393183389642 delta_E= 2.13e-14 |g|= 5.65e-15 |ddm|= 1.37e-15 + CPU time for cycle= 102 11.29 sec, wall time 1.82 sec +diis-norm(errvec)=1.0388e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570532215704474 LUMO (Ag) = 0.138978809548163 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16501425668619 LUMO = 0.138978809548163 + mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 + 1.29132757 2.38199042 2.38199042] +alpha-B1g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B2g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B3g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B1u nocc = 1 HOMO = -0.570532215704474 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B2u nocc = 1 HOMO = -0.570532215704475 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B3u nocc = 1 HOMO = -0.570532215704475 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +beta-Ag nocc = 2 HOMO = -0.730525027562729 LUMO = 0.16449461984671 + mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 + 1.41078679 2.56095567 2.56095567] +beta-B1g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B2g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B3g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B1u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B2u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B3u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +multiplicity = 3.7570718 2S+1 = 4.0035343 +E1 = -73.91190492197106 Ecoul = 19.51872153232903 +cycle= 103 E= -54.393183389642 delta_E= -2.13e-14 |g|= 9.09e-15 |ddm|= 1.55e-15 + CPU time for cycle= 103 11.36 sec, wall time 1.90 sec +diis-norm(errvec)=1.18741e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570532215704474 LUMO (Ag) = 0.138978809548163 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16501425668619 LUMO = 0.138978809548163 + mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 + 1.29132757 2.38199042 2.38199042] +alpha-B1g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B2g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B3g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B1u nocc = 1 HOMO = -0.570532215704474 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B2u nocc = 1 HOMO = -0.570532215704475 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B3u nocc = 1 HOMO = -0.570532215704475 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +beta-Ag nocc = 2 HOMO = -0.730525027562729 LUMO = 0.16449461984671 + mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 + 1.41078679 2.56095567 2.56095567] +beta-B1g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B2g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B3g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B1u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B2u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B3u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +multiplicity = 3.7570718 2S+1 = 4.0035343 +E1 = -73.91190492197107 Ecoul = 19.518721532329046 +cycle= 104 E= -54.393183389642 delta_E= 0 |g|= 7.14e-15 |ddm|= 3.11e-15 + CPU time for cycle= 104 11.38 sec, wall time 1.90 sec +diis-norm(errvec)=6.08487e-15 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570532215704474 LUMO (Ag) = 0.138978809548163 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16501425668619 LUMO = 0.138978809548163 + mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 + 1.29132757 2.38199042 2.38199042] +alpha-B1g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B2g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B3g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B1u nocc = 1 HOMO = -0.570532215704474 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B2u nocc = 1 HOMO = -0.570532215704475 LUMO = 0.155663701505693 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B3u nocc = 1 HOMO = -0.570532215704475 LUMO = 0.155663701505693 + mo_energy = [-0.57053222 0.1556637 1.03056747] +beta-Ag nocc = 2 HOMO = -0.73052502756273 LUMO = 0.16449461984671 + mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 + 1.41078679 2.56095567 2.56095567] +beta-B1g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B2g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B3g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B1u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B2u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B3u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +multiplicity = 3.7570718 2S+1 = 4.0035343 +E1 = -73.91190492197109 Ecoul = 19.518721532329046 +cycle= 105 E= -54.393183389642 delta_E= -1.42e-14 |g|= 1.14e-14 |ddm|= 5.11e-15 + CPU time for cycle= 105 11.19 sec, wall time 1.89 sec +diis-norm(errvec)=6.27181e-15 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570532215704474 LUMO (Ag) = 0.138978809548163 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16501425668619 LUMO = 0.138978809548163 + mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 + 1.29132757 2.38199042 2.38199042] +alpha-B1g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B2g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B3g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B1u nocc = 1 HOMO = -0.570532215704474 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B2u nocc = 1 HOMO = -0.570532215704475 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B3u nocc = 1 HOMO = -0.570532215704475 LUMO = 0.155663701505693 + mo_energy = [-0.57053222 0.1556637 1.03056747] +beta-Ag nocc = 2 HOMO = -0.73052502756273 LUMO = 0.164494619846711 + mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 + 1.41078679 2.56095567 2.56095567] +beta-B1g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B2g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B3g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B1u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B2u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B3u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +multiplicity = 3.7570718 2S+1 = 4.0035343 +E1 = -73.91190492197107 Ecoul = 19.51872153232905 +cycle= 106 E= -54.393183389642 delta_E= 2.13e-14 |g|= 9.37e-15 |ddm|= 4.44e-15 + CPU time for cycle= 106 10.89 sec, wall time 1.80 sec +diis-norm(errvec)=5.65615e-15 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570532215704474 LUMO (Ag) = 0.138978809548163 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16501425668619 LUMO = 0.138978809548163 + mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 + 1.29132757 2.38199042 2.38199042] +alpha-B1g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B2g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B3g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B1u nocc = 1 HOMO = -0.570532215704474 LUMO = 0.155663701505693 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B2u nocc = 1 HOMO = -0.570532215704475 LUMO = 0.155663701505693 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B3u nocc = 1 HOMO = -0.570532215704475 LUMO = 0.155663701505693 + mo_energy = [-0.57053222 0.1556637 1.03056747] +beta-Ag nocc = 2 HOMO = -0.73052502756273 LUMO = 0.16449461984671 + mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 + 1.41078679 2.56095567 2.56095567] +beta-B1g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B2g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B3g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B1u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B2u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B3u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +multiplicity = 3.7570718 2S+1 = 4.0035343 +E1 = -73.91190492197107 Ecoul = 19.518721532329053 +cycle= 107 E= -54.393183389642 delta_E= 0 |g|= 6.27e-15 |ddm|= 6.44e-15 + CPU time for cycle= 107 11.11 sec, wall time 1.89 sec +diis-norm(errvec)=7.92177e-15 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570532215704474 LUMO (Ag) = 0.138978809548163 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16501425668619 LUMO = 0.138978809548163 + mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 + 1.29132757 2.38199042 2.38199042] +alpha-B1g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B2g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B3g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B1u nocc = 1 HOMO = -0.570532215704474 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B2u nocc = 1 HOMO = -0.570532215704475 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B3u nocc = 1 HOMO = -0.570532215704475 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +beta-Ag nocc = 2 HOMO = -0.73052502756273 LUMO = 0.16449461984671 + mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 + 1.41078679 2.56095567 2.56095567] +beta-B1g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B2g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B3g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B1u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B2u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B3u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +multiplicity = 3.7570718 2S+1 = 4.0035343 +E1 = -73.91190492197107 Ecoul = 19.518721532329046 +cycle= 108 E= -54.393183389642 delta_E= -7.11e-15 |g|= 4.88e-15 |ddm|= 2.44e-15 + CPU time for cycle= 108 11.36 sec, wall time 1.90 sec +diis-norm(errvec)=1.07121e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570532215704474 LUMO (Ag) = 0.138978809548163 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16501425668619 LUMO = 0.138978809548163 + mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 + 1.29132757 2.38199042 2.38199042] +alpha-B1g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B2g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B3g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B1u nocc = 1 HOMO = -0.570532215704474 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B2u nocc = 1 HOMO = -0.570532215704475 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B3u nocc = 1 HOMO = -0.570532215704475 LUMO = 0.155663701505693 + mo_energy = [-0.57053222 0.1556637 1.03056747] +beta-Ag nocc = 2 HOMO = -0.73052502756273 LUMO = 0.16449461984671 + mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 + 1.41078679 2.56095567 2.56095567] +beta-B1g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B2g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B3g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B1u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B2u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B3u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +multiplicity = 3.7570718 2S+1 = 4.0035343 +E1 = -73.91190492197107 Ecoul = 19.518721532329042 +cycle= 109 E= -54.393183389642 delta_E= -7.11e-15 |g|= 1.38e-14 |ddm|= 2.22e-15 + CPU time for cycle= 109 11.56 sec, wall time 1.91 sec +diis-norm(errvec)=1.07012e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570532215704474 LUMO (Ag) = 0.138978809548163 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16501425668619 LUMO = 0.138978809548163 + mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 + 1.29132757 2.38199042 2.38199042] +alpha-B1g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B2g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B3g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B1u nocc = 1 HOMO = -0.570532215704474 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B2u nocc = 1 HOMO = -0.570532215704475 LUMO = 0.155663701505693 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B3u nocc = 1 HOMO = -0.570532215704475 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +beta-Ag nocc = 2 HOMO = -0.73052502756273 LUMO = 0.16449461984671 + mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 + 1.41078679 2.56095567 2.56095567] +beta-B1g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B2g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B3g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B1u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B2u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B3u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +multiplicity = 3.7570718 2S+1 = 4.0035343 +E1 = -73.91190492197106 Ecoul = 19.518721532329046 +cycle= 110 E= -54.393183389642 delta_E= 2.13e-14 |g|= 9.05e-15 |ddm|= 2e-15 + CPU time for cycle= 110 10.96 sec, wall time 1.80 sec +diis-norm(errvec)=8.55114e-15 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570532215704474 LUMO (Ag) = 0.138978809548163 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16501425668619 LUMO = 0.138978809548163 + mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 + 1.29132757 2.38199042 2.38199042] +alpha-B1g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B2g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B3g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B1u nocc = 1 HOMO = -0.570532215704474 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B2u nocc = 1 HOMO = -0.570532215704475 LUMO = 0.155663701505693 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B3u nocc = 1 HOMO = -0.570532215704474 LUMO = 0.155663701505693 + mo_energy = [-0.57053222 0.1556637 1.03056747] +beta-Ag nocc = 2 HOMO = -0.73052502756273 LUMO = 0.16449461984671 + mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 + 1.41078679 2.56095567 2.56095567] +beta-B1g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B2g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B3g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B1u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B2u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B3u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +multiplicity = 3.7570718 2S+1 = 4.0035343 +E1 = -73.91190492197107 Ecoul = 19.51872153232905 +cycle= 111 E= -54.393183389642 delta_E= -7.11e-15 |g|= 8.56e-15 |ddm|= 1.39e-15 + CPU time for cycle= 111 10.76 sec, wall time 1.80 sec +diis-norm(errvec)=1.03994e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570532215704474 LUMO (Ag) = 0.138978809548163 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16501425668619 LUMO = 0.138978809548163 + mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 + 1.29132757 2.38199042 2.38199042] +alpha-B1g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B2g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B3g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B1u nocc = 1 HOMO = -0.570532215704474 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B2u nocc = 1 HOMO = -0.570532215704474 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B3u nocc = 1 HOMO = -0.570532215704474 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +beta-Ag nocc = 2 HOMO = -0.73052502756273 LUMO = 0.164494619846709 + mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 + 1.41078679 2.56095567 2.56095567] +beta-B1g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B2g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B3g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B1u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B2u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B3u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +multiplicity = 3.7570718 2S+1 = 4.0035343 +E1 = -73.91190492197106 Ecoul = 19.51872153232904 +cycle= 112 E= -54.393183389642 delta_E= 0 |g|= 1.15e-14 |ddm|= 7.11e-15 + CPU time for cycle= 112 10.91 sec, wall time 1.88 sec +diis-norm(errvec)=9.28779e-15 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570532215704474 LUMO (Ag) = 0.138978809548163 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16501425668619 LUMO = 0.138978809548163 + mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 + 1.29132757 2.38199042 2.38199042] +alpha-B1g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B2g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B3g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B1u nocc = 1 HOMO = -0.570532215704474 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B2u nocc = 1 HOMO = -0.570532215704474 LUMO = 0.155663701505693 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B3u nocc = 1 HOMO = -0.570532215704474 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +beta-Ag nocc = 2 HOMO = -0.73052502756273 LUMO = 0.16449461984671 + mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 + 1.41078679 2.56095567 2.56095567] +beta-B1g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B2g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B3g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B1u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B2u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B3u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +multiplicity = 3.7570718 2S+1 = 4.0035343 +E1 = -73.91190492197106 Ecoul = 19.51872153232904 +cycle= 113 E= -54.393183389642 delta_E= 0 |g|= 5.7e-15 |ddm|= 4.22e-15 + CPU time for cycle= 113 10.82 sec, wall time 1.80 sec +diis-norm(errvec)=3.22711e-15 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570532215704474 LUMO (Ag) = 0.138978809548163 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16501425668619 LUMO = 0.138978809548163 + mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 + 1.29132757 2.38199042 2.38199042] +alpha-B1g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B2g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B3g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B1u nocc = 1 HOMO = -0.570532215704474 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B2u nocc = 1 HOMO = -0.570532215704475 LUMO = 0.155663701505693 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B3u nocc = 1 HOMO = -0.570532215704474 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +beta-Ag nocc = 2 HOMO = -0.730525027562729 LUMO = 0.16449461984671 + mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 + 1.41078679 2.56095567 2.56095567] +beta-B1g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B2g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B3g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B1u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B2u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B3u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +multiplicity = 3.7570718 2S+1 = 4.0035343 +E1 = -73.91190492197106 Ecoul = 19.518721532329035 +cycle= 114 E= -54.393183389642 delta_E= 0 |g|= 7.47e-15 |ddm|= 1.44e-15 + CPU time for cycle= 114 11.15 sec, wall time 1.81 sec +diis-norm(errvec)=1.11157e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570532215704474 LUMO (Ag) = 0.138978809548164 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16501425668619 LUMO = 0.138978809548164 + mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 + 1.29132757 2.38199042 2.38199042] +alpha-B1g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B2g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B3g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B1u nocc = 1 HOMO = -0.570532215704474 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B2u nocc = 1 HOMO = -0.570532215704475 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B3u nocc = 1 HOMO = -0.570532215704474 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +beta-Ag nocc = 2 HOMO = -0.73052502756273 LUMO = 0.16449461984671 + mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 + 1.41078679 2.56095567 2.56095567] +beta-B1g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B2g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B3g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B1u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B2u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B3u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +multiplicity = 3.7570718 2S+1 = 4.0035343 +E1 = -73.91190492197106 Ecoul = 19.518721532329042 +cycle= 115 E= -54.393183389642 delta_E= 0 |g|= 1.23e-14 |ddm|= 2.89e-15 + CPU time for cycle= 115 11.19 sec, wall time 1.90 sec +diis-norm(errvec)=9.75519e-15 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570532215704475 LUMO (Ag) = 0.138978809548163 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16501425668619 LUMO = 0.138978809548163 + mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 + 1.29132757 2.38199042 2.38199042] +alpha-B1g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B2g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B3g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B1u nocc = 1 HOMO = -0.570532215704475 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B2u nocc = 1 HOMO = -0.570532215704475 LUMO = 0.155663701505693 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B3u nocc = 1 HOMO = -0.570532215704475 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +beta-Ag nocc = 2 HOMO = -0.730525027562731 LUMO = 0.16449461984671 + mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 + 1.41078679 2.56095567 2.56095567] +beta-B1g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B2g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B3g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B1u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B2u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B3u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +multiplicity = 3.7570718 2S+1 = 4.0035343 +E1 = -73.91190492197107 Ecoul = 19.518721532329053 +cycle= 116 E= -54.393183389642 delta_E= 0 |g|= 8.12e-15 |ddm|= 1.04e-15 + CPU time for cycle= 116 11.35 sec, wall time 1.89 sec +diis-norm(errvec)=6.86598e-15 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570532215704474 LUMO (Ag) = 0.138978809548163 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16501425668619 LUMO = 0.138978809548163 + mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 + 1.29132757 2.38199042 2.38199042] +alpha-B1g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B2g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B3g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B1u nocc = 1 HOMO = -0.570532215704475 LUMO = 0.155663701505693 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B2u nocc = 1 HOMO = -0.570532215704475 LUMO = 0.155663701505693 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B3u nocc = 1 HOMO = -0.570532215704474 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +beta-Ag nocc = 2 HOMO = -0.73052502756273 LUMO = 0.16449461984671 + mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 + 1.41078679 2.56095567 2.56095567] +beta-B1g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B2g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B3g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B1u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B2u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B3u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +multiplicity = 3.7570718 2S+1 = 4.0035343 +E1 = -73.91190492197106 Ecoul = 19.51872153232904 +cycle= 117 E= -54.393183389642 delta_E= 0 |g|= 1.05e-14 |ddm|= 2.89e-15 + CPU time for cycle= 117 11.28 sec, wall time 1.90 sec +diis-norm(errvec)=7.36249e-15 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570532215704474 LUMO (Ag) = 0.138978809548164 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16501425668619 LUMO = 0.138978809548164 + mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 + 1.29132757 2.38199042 2.38199042] +alpha-B1g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B2g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B3g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B1u nocc = 1 HOMO = -0.570532215704475 LUMO = 0.155663701505693 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B2u nocc = 1 HOMO = -0.570532215704475 LUMO = 0.155663701505693 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B3u nocc = 1 HOMO = -0.570532215704474 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +beta-Ag nocc = 2 HOMO = -0.73052502756273 LUMO = 0.164494619846711 + mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 + 1.41078679 2.56095567 2.56095567] +beta-B1g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B2g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B3g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B1u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B2u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B3u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +multiplicity = 3.7570718 2S+1 = 4.0035343 +E1 = -73.91190492197107 Ecoul = 19.518721532329046 +cycle= 118 E= -54.393183389642 delta_E= -7.11e-15 |g|= 9.78e-15 |ddm|= 9.02e-16 + CPU time for cycle= 118 11.34 sec, wall time 2.25 sec +alpha HOMO (B1u) = -0.570532215704474 LUMO (Ag) = 0.138978809548164 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16501425668619 LUMO = 0.138978809548164 + mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 + 1.29132757 2.38199042 2.38199042] +alpha-B1g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B2g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B3g nocc = 0 + mo_energy = [0.65225988 2.38199042] +alpha-B1u nocc = 1 HOMO = -0.570532215704474 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B2u nocc = 1 HOMO = -0.570532215704474 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +alpha-B3u nocc = 1 HOMO = -0.570532215704475 LUMO = 0.155663701505694 + mo_energy = [-0.57053222 0.1556637 1.03056747] +beta-Ag nocc = 2 HOMO = -0.730525027562729 LUMO = 0.164494619846711 + mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 + 1.41078679 2.56095567 2.56095567] +beta-B1g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B2g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B3g nocc = 0 + mo_energy = [0.71512652 2.56095567] +beta-B1u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B2u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +beta-B3u nocc = 0 + mo_energy = [0.08227291 0.26469703 1.22115542] +multiplicity = 3.7570718 2S+1 = 4.0035343 +E1 = -73.91190492197109 Ecoul = 19.518721532329057 +Extra cycle E= -54.393183389642 delta_E= -7.11e-15 |g|= 7.89e-15 |ddm|= 9.02e-16 + CPU time for scf_cycle 1383.07 sec, wall time 232.10 sec + CPU time for SCF 1384.56 sec, wall time 232.33 sec +converged SCF energy = -54.393183389642 = 3.7570718 2S+1 = 4.0035343 + ********************************************************************** + MRCC program system + ********************************************************************** + + Written by + Mihaly Kallay, Peter R. Nagy, David Mester, Laszlo Gyevi-Nagy, + Jozsef Csoka, P. Bernat Szabo, Zoltan Rolik, Gyula Samu, + Bence Hegely, Bence Ladoczki, Klara Petrov, Jozsef Csontos, + Adam Ganyecz, Istvan Ladjanszki, Lorant Szegedy, Mate Farkas, + Pal D. Mezei, Reka A. Horvath, and Balazs D. Lorincz + + Department of Physical Chemistry and Materials Science + Budapest University of Technology and Economics + Budapest P.O.Box 91, H-1521 Hungary + + www.mrcc.hu + + Release date: December 31, 2024 + + ************************ 2025-07-07 12:13:34 ************************* + Executing minp... + + Reading input from MINP... + + Input file: + +basis=aCVDZ-EMSL +iface=cfour +uncontract=off +calc=CC(3) +ccprog=mrcc +mem=4GB +core=corr +itol=18 +scftol=13 +cctol=6 +ccmaxit=999 +scfmaxit=9999 +scfiguess=ao +scftype=UHF +#rohftype=semicanonical +rest=2 +charge=+0 +mult=4 +refdet=serialno +1,2 +3,4,5 + +symm=5 +occ=2,0,0,0,0,1,1,1/2,0,0,0,0,0,0,0 +geom +N + +#Li 1 R +#R=3.065 + +#unit=angstroms + +tprint=0.01 +verbosity=3 +#nstate=4 + + + Checking keyword combinations... + + Keywords: + + active=none + agrid=ld0006-ld0590 + agrid_pssp=ld0006-ld0194 + agrid_pssp_sm=ld0006-ld0074 + basis=acvdz-emsl + basis_sm=none + basopt=off + bfbasis=none + bfgsmem=10 + bfgstol=1.0d-3 + boysalg=jacobi + bpcompo=0.985 + bpcompv=0.98 + bpdfo=0.985 + bpocc=0.985 + bppdo=0.985 + bppdv=0.98 + bpedo=0.985 + bpedv=0.98 + bp_subsyso=0.95 + bp_subsysv=0.95 + cabscorr=off + cabsdual=off + calc=cc(3) + ccmaxit=999 + ccprog=mrcc + ccsdalg=disk + ccsdmkl=seq + ccsdrest=off + ccsdthreads=2 + cctol=6 + charge=+0 + cialg=disk + ciguess=off + cmpgrp=auto + comprest=off + coord_sys=ric + core=corr + corembed=off + csapprox=off + cvs=off + dboc=off + deltaf12=off + delocsomofact= + dendec=cholesky + dens=0 + denscorr=0 + dfalg=lineq + dfbasis_cab=none + dfbasis_cor=none + dfbasis_scf=none + dfbasis_scf_sm=auto + dfintran=ovirt + dft=off + dhexc=adc(2) + diag=david + docc= + domrad=10.d0 + drpaalg=fit + dual=off + dual_df=off + dyson=off + ecp=auto + edisp=off + edisp_embed=off + embed=off + epairestfact=off + epairscale=1.d0 + etemp=300 + epert=none + eps= + espcharge=off + excrad=0.d0 + excrad_f12=0.d0 + excrad_fin=0.000000000D+00 + fastdbbsc=v2 + fitting=coulomb + fmm=off + fmmord=8 + fnonorb= + freq=off + gamma=1.d0 + gauss=spher + geom=zmat + gopt=off + ghost=none + gtol=7 + grdens=off + grid=auto + grid_sm=auto + gridbatch_cos=2000 + grtol=10 + guido_ct=off + hamilton=dc + iface=cfour + incore=off + intalg=auto + ip_ea=off + itol=18 + laptol=1.d-2 + lccoporder=trffirst + lcorthr=normal + lccrest=off + ldfgrad_tol=8 + lmp2dens=on + lnoepso=0.d0 + lnoepsv=1e-6 + localcc=off + localcorrsymm=off + locintrf=disk + mact= + maxact=off + maxdim=200 + maxex=0 + maxmicroit=100 + mcscfiguess=hf + mem=4gb + mmprog= + molden=on + mp2ongrid=off + mpitasks=1 + mulmet=0 + mult=4 + nab=off + nacto=0 + nactv=0 + naf_amp=3.16d-3 + naf_cor=off + naf_f12=off + naf_scf=off + nafalg=albe + nafdens=off + naftyp= + nchol=auto + ndeps=1e-3 + nstate=1 + nsing=0 + nto=off + ntrip=0 + num_grad=off + occ=2,0,0,0,0,1,1,1/2,0,0,0,0,0,0,0 + occri=off + oniom=off + oniom_eechg=off + oniom_pcm=off + oniom_qcorr=off + optalg= + optmaxit=50 + optetol=1e-6 + optex=0 + optgtol=1e-4 + optstol=1e-3 + orblocc=off + orbloce=off + orbloco=off + orblocv=off + orblocguess=cholesky + osveps=1e-3 + ovirt=off + ovltol=1e-7 + ovosnorb=80.0 + pao_subsys_tol=1e-3 + pao_tol=1e-3 + pcm=off + popul=off + pressure=100000 + pssp=off + ptfreq=0.0 + ptthreads=2 + qmreg= + qmmm=off + qro=off + qscf=off + redcost_exc=off + redcost_tddft=off + refdet=serialno + rest=2 + rgrid=log3 + rism=off + rohfcore=semicanonical + rohftype=standard + scfalg=auto + scf_conv=auto + scfdamp=0.0d0 + scfdamp_mode=off + scfdamp_end=9999 + scfdamp_dampstep=0.d0 + scfdamp_dtol=0.0d0 + scfdamp_maxfact=0.0d0 + scfdamp_minfact=0.0d0 + scfdiis=on + scfdiis_dtol=0.0d0 + scfdiis_end=9999 + scfdiis_start=2 + scfdiis_step=1 + scfdiis_watch=off + scfdiis_wrange=10 + scfdiis_wlimit=5 + scfdiis_delmax=2 + scfdtol=14 + scfext=10 + scfguessdens= + scfiguess=ao + scfloc=off + scflshift=0.20 + scflshift_end=8 + scflshift_dtol=0.0 + scflshift_gaptol=0.20 + scfmaxit=9999 + scftype=uhf + scftol=13 + scspe=1.d0 + scsph=1.d0 + scsps=1.2d0 + scsps_t=1.2d0 + scspt=0.33333333333333 + scspt_t=0.33333333333333 + scspv=1.d0 + spairtol=1e-4 + sqmprog= + subminp=top + subsys_bopu=on + symm=5 + talg=occ + temp=298.15 + test=off + theodore=off + tlmo=0.999 + tpao=0.94 + tprint=0.01 + uncontract=off + unit=angs + usedisk=2 + verbosity=3 + wpairtol=0.100000000E-05 + + ************************ 2025-07-07 12:13:36 ************************* + Executing goldstone... + + Generation of CC equations in terms of H and T... + Generation of antisymmetrized Goldstone diagrams... + Number of diagrams in T^1 equations: 15 + Number of diagrams in T^2 equations: 37 + Number of diagrams in T^3 equations: 47 + Translation of diagrams to factorized equations... + Optimizing intermediate calculation... + Number of floating-point operations per iteration step: 2.1834E+07 + Probable CPU time per iteration step (hours): 0.00 + Required memory (Mbytes): 19.8 + Number of intermediates: 69 + Number of intermediates to be stored: 30 + Length of intermediate file (Mbytes): 0.7 + + ************************ 2025-07-07 12:13:36 ************************* + Executing xmrcc... + + ********************************************************************** + CC( 3 ) calculation + + + Allocation of4096.0 Mbytes of memory... + Number of spinorbitals: 46 + Number of alpha electrons: 5 + Number of beta electrons: 2 + Spin multiplicity: 2 + z-component of spin: 1.5 + Spatial symmetry: 5 + Convergence criterion: 1.0E-06 + Construction of occupation graphs... + Number of 0 -fold excitations: 1 + Number of 1 -fold excitations: 30 + Number of 2 -fold excitations: 792 + Number of 3 -fold excitations: 11618 + Total number of configurations: 12441 + Calculation of coupling coefficients... + Length of intermediate file (Mbytes): 0.9 + + ====================================================================== + + Memory requirements /Mbyte/: + Minimal Optimal + Real*8: 4.2026 6.0916 + Integer: 3.6878 + Total: 7.8904 9.7794 + + + ************************ 2025-07-07 12:13:37 ************************* + Executing goldstone... + + Generation of CC equations in terms of H and T... + Generation of antisymmetrized Goldstone diagrams... + Number of diagrams in T^1 equations: 15 + Number of diagrams in T^2 equations: 34 + Number of diagrams in T^3 equations: 2 + Translation of diagrams to factorized equations... + Optimizing intermediate calculation... + Number of floating-point operations per iteration step: 3.1570E+06 + Probable CPU time per iteration step (hours): 0.00 + Required memory (Mbytes): 19.8 + Number of intermediates: 49 + Number of intermediates to be stored: 20 + Length of intermediate file (Mbytes): 0.5 + + ************************ 2025-07-07 12:13:37 ************************* + Executing xmrcc... + + ********************************************************************** + CC(2)(3) calculation + + + Allocation of4096.0 Mbytes of memory... + Number of spinorbitals: 46 + Number of alpha electrons: 5 + Number of beta electrons: 2 + Spin multiplicity: 2 + z-component of spin: 1.5 + Spatial symmetry: 5 + Convergence criterion: 1.0E-06 + Construction of occupation graphs... + Number of 0 -fold excitations: 1 + Number of 1 -fold excitations: 30 + Number of 2 -fold excitations: 792 + Total number of configurations: 823 + Calculation of coupling coefficients... + Length of intermediate file (Mbytes): 0.6 + + ====================================================================== + + Spin case 1 Alpha: 1 Beta: 2 + Number of excitations: 2454 + Spin case 2 Alpha: 2 Beta: 1 + Number of excitations: 8124 + Spin case 3 Alpha: 3 Beta: 0 + Number of excitations: 1040 + Number of 3 -fold excitations: 11618 + + Memory requirements /Mbyte/: + Minimal Optimal + Real*8: 22.7949 22.7949 + Integer: 3.4421 + Total: 26.2370 26.2370 + + + ************************ 2025-07-07 12:13:38 ************************* + Executing mrcc... + + ********************************************************************** + CCSD(T) calculation + + + OpenMP parallel version is running. + Number of CPU cores: 64 + Allocation of 22.8 Mbytes of memory... + Number of spinorbitals: 46 + Number of alpha electrons: 5 + Number of beta electrons: 2 + Spin multiplicity: 4 + z-component of spin: 1.5 + Spatial symmetry: 5 + Convergence criterion: 1.0E-06 + Construction of occupation graphs... + Number of 0-fold excitations: 1 + Number of 1-fold excitations: 30 + Number of 2-fold excitations: 792 + Total number of determinants: 823 + Calculation of coupling coefficients... + Initial cluster amplitudes are generated. + Length of intermediate file (Mbytes): 0.6 + Reading integral list from unit 55... + Sorting integrals... + Sorting integrals... + Sorting integrals... + Sorting integrals... + Energy of reference determinant [au]: -54.393183389642 + Calculation of MP denominators... + + Starting CC iteration... + ====================================================================== + Norm of residual vector: 0.55756395 + CPU time [min]: 1.473 Wall time [min]: 0.244 + + Iteration 1 CC energy: -54.46986622 Energy decrease: 0.07668283 + ====================================================================== + Norm of residual vector: 0.10168519 + CPU time [min]: 2.166 Wall time [min]: 0.359 + + Iteration 2 CC energy: -54.48554216 Energy decrease: 0.01567594 + ====================================================================== + Norm of residual vector: 0.02148974 + CPU time [min]: 3.225 Wall time [min]: 0.536 + + Iteration 3 CC energy: -54.48691457 Energy decrease: 0.00137241 + ====================================================================== + Norm of residual vector: 0.00583410 + CPU time [min]: 4.038 Wall time [min]: 0.671 + + Iteration 4 CC energy: -54.48723553 Energy decrease: 0.00032096 + ====================================================================== + Norm of residual vector: 0.00189491 + CPU time [min]: 4.528 Wall time [min]: 0.753 + + Iteration 5 CC energy: -54.48724121 Energy decrease: 0.00000568 + ====================================================================== + Norm of residual vector: 0.00058072 + CPU time [min]: 5.205 Wall time [min]: 0.866 + + Iteration 6 CC energy: -54.48723105 Energy decrease: 0.00001016 + ====================================================================== + Norm of residual vector: 0.00012766 + CPU time [min]: 5.728 Wall time [min]: 0.953 + + Iteration 7 CC energy: -54.48724013 Energy decrease: 0.00000908 + ====================================================================== + Norm of residual vector: 0.00002982 + CPU time [min]: 6.748 Wall time [min]: 1.124 + + Iteration 8 CC energy: -54.48723900 Energy decrease: 0.00000113 + ====================================================================== + Norm of residual vector: 0.00000598 + CPU time [min]: 7.441 Wall time [min]: 1.239 + + Iteration 9 CC energy: -54.48723913 Energy decrease: 0.00000013 + ====================================================================== + Norm of residual vector: 0.00000116 + CPU time [min]: 8.642 Wall time [min]: 1.439 + + Iteration 10 CC energy: -54.48723915 Energy decrease: 0.00000002 + ====================================================================== + Norm of residual vector: 0.00000022 + CPU time [min]: 9.991 Wall time [min]: 1.664 + + Iteration 11 CC energy: -54.48723914 Energy decrease: 0.00000001 + ====================================================================== + + Iteration has converged in 11 steps. + + Final results: + Total CCSD energy [au]: -54.487239140293 + + Perturbative corrections are calculated... + ====================================================================== + Spin case 1 Alpha: 1 Beta: 2 + Number of excitations: 2454 + CPU time [min]: 10.039 Wall time [min]: 1.672 + ====================================================================== + Spin case 2 Alpha: 2 Beta: 1 + Number of excitations: 8124 + CPU time [min]: 10.111 Wall time [min]: 1.684 + ====================================================================== + Spin case 3 Alpha: 3 Beta: 0 + Number of excitations: 1040 + CPU time [min]: 10.158 Wall time [min]: 1.692 + ====================================================================== + Number of 3-fold excitations: 11618 + + + CPU time [min]: 10.163 Wall time [min]: 1.693 + + Total CCSD[T] energy [au]: -54.488571101792 + Total CCSD(T) energy [au]: -54.488530161690 + + Dominant cluster amplitudes + Printing threshold: 1.00E-02 + + 1.000000 Reference determinant + 0.011612 3a -> 7a + 0.011612 4a -> 8a + 0.011612 5a -> 9a + -0.012206 2a 2b -> 18a 6b + -0.012011 2a 2b -> 6a 18b + -0.020195 2a 2b -> 18a 18b + -0.010057 2a 2b -> 19a 19b + -0.010057 2a 2b -> 20a 20b + -0.010111 2a 2b -> 21a 21b + -0.010111 2a 2b -> 22a 22b + -0.010111 2a 2b -> 23a 23b + -0.012438 2a 2b -> 7a 7b + -0.010774 2a 2b -> 15a 7b + -0.012662 2a 2b -> 15a 15b + -0.012438 2a 2b -> 8a 8b + -0.010774 2a 2b -> 16a 8b + -0.012662 2a 2b -> 16a 16b + -0.012438 2a 2b -> 9a 9b + -0.010774 2a 2b -> 17a 9b + -0.012662 2a 2b -> 17a 17b + -0.024206 3a 2b -> 11a 3b + -0.017183 3a 2b -> 19a 3b + -0.013771 3a 2b -> 6a 7b + 0.027345 3a 2b -> 11a 7b + 0.022296 3a 2b -> 19a 7b + 0.010283 3a 2b -> 20a 7b + -0.011690 3a 2b -> 6a 15b + -0.013485 3a 2b -> 18a 15b + 0.010215 3a 2b -> 19a 15b + -0.021100 3a 2b -> 13a 5b + -0.016387 3a 2b -> 22a 5b + 0.023836 3a 2b -> 13a 9b + 0.021264 3a 2b -> 22a 9b + -0.021100 3a 2b -> 14a 4b + -0.016387 3a 2b -> 23a 4b + 0.023836 3a 2b -> 14a 8b + 0.021264 3a 2b -> 23a 8b + -0.011609 3a 2b -> 7a 6b + -0.017908 3a 2b -> 15a 6b + -0.011925 3a 2b -> 7a 18b + -0.025933 3a 2b -> 15a 18b + 0.022349 4a 2b -> 10a 4b + 0.018843 4a 2b -> 20a 4b + -0.013771 4a 2b -> 6a 8b + -0.025247 4a 2b -> 10a 8b + -0.010961 4a 2b -> 11a 8b + -0.024451 4a 2b -> 20a 8b + -0.011690 4a 2b -> 6a 16b + -0.013485 4a 2b -> 18a 16b + -0.011202 4a 2b -> 20a 16b + -0.021100 4a 2b -> 12a 5b + -0.016387 4a 2b -> 21a 5b + 0.023836 4a 2b -> 12a 9b + 0.021264 4a 2b -> 21a 9b + -0.021100 4a 2b -> 14a 3b + -0.016387 4a 2b -> 23a 3b + 0.023836 4a 2b -> 14a 7b + 0.021264 4a 2b -> 23a 7b + -0.011609 4a 2b -> 8a 6b + -0.017908 4a 2b -> 16a 6b + -0.011925 4a 2b -> 8a 18b + -0.025933 4a 2b -> 16a 18b + -0.019577 5a 2b -> 10a 5b + 0.014503 5a 2b -> 11a 5b + 0.015455 5a 2b -> 19a 5b + -0.010918 5a 2b -> 20a 5b + -0.013771 5a 2b -> 6a 9b + 0.022116 5a 2b -> 10a 9b + -0.016384 5a 2b -> 11a 9b + -0.020054 5a 2b -> 19a 9b + 0.014168 5a 2b -> 20a 9b + -0.011690 5a 2b -> 6a 17b + -0.013485 5a 2b -> 18a 17b + -0.021100 5a 2b -> 12a 4b + -0.016387 5a 2b -> 21a 4b + 0.023836 5a 2b -> 12a 8b + 0.021264 5a 2b -> 21a 8b + -0.021100 5a 2b -> 13a 3b + -0.016387 5a 2b -> 22a 3b + 0.023836 5a 2b -> 13a 7b + 0.021264 5a 2b -> 22a 7b + -0.011609 5a 2b -> 9a 6b + -0.017908 5a 2b -> 17a 6b + -0.011925 5a 2b -> 9a 18b + -0.025933 5a 2b -> 17a 18b + -0.010896 4a 5a -> 8a 9a + 0.015257 4a 5a -> 10a 12a + 0.015696 4a 5a -> 9a 16a + -0.015696 4a 5a -> 8a 17a + -0.029117 4a 5a -> 16a 17a + 0.010697 4a 5a -> 10a 21a + 0.013493 4a 5a -> 20a 21a + -0.010896 3a 5a -> 7a 9a + -0.014086 3a 5a -> 11a 13a + 0.015696 3a 5a -> 9a 15a + -0.015696 3a 5a -> 7a 17a + -0.029117 3a 5a -> 15a 17a + 0.010722 3a 5a -> 13a 19a + -0.014797 3a 5a -> 19a 22a + -0.010896 3a 4a -> 7a 8a + -0.012339 3a 4a -> 11a 14a + 0.015696 3a 4a -> 8a 15a + -0.015696 3a 4a -> 7a 16a + -0.029117 3a 4a -> 15a 16a + -0.012136 3a 4a -> 20a 23a + -0.010072 2a 3a -> 6a 15a + 0.016096 2a 3a -> 15a 18a + -0.010072 2a 4a -> 6a 16a + 0.016096 2a 4a -> 16a 18a + -0.010072 2a 5a -> 6a 17a + 0.016096 2a 5a -> 17a 18a + + ************************ 2025-07-07 12:15:20 ************************* + Executing goldstone... + + Generation of CC equations in terms of H and T... + Generation of antisymmetrized Goldstone diagrams... + Number of diagrams in T^1 equations: 15 + Number of diagrams in T^2 equations: 37 + Number of diagrams in T^3 equations: 47 + Translation of diagrams to factorized equations... + Optimizing intermediate calculation... + Number of floating-point operations per iteration step: 2.1834E+07 + Probable CPU time per iteration step (hours): 0.00 + Required memory (Mbytes): 19.8 + Number of intermediates: 69 + Number of intermediates to be stored: 30 + Length of intermediate file (Mbytes): 0.7 + + ************************ 2025-07-07 12:15:20 ************************* + Executing xmrcc... + + ********************************************************************** + CC( 3 ) calculation + + + Allocation of4096.0 Mbytes of memory... + Number of spinorbitals: 46 + Number of alpha electrons: 5 + Number of beta electrons: 2 + Spin multiplicity: 2 + z-component of spin: 1.5 + Spatial symmetry: 5 + Convergence criterion: 1.0E-06 + Construction of occupation graphs... + Number of 0 -fold excitations: 1 + Number of 1 -fold excitations: 30 + Number of 2 -fold excitations: 792 + Number of 3 -fold excitations: 11618 + Total number of configurations: 12441 + Calculation of coupling coefficients... + Length of intermediate file (Mbytes): 0.9 + + ====================================================================== + + Memory requirements /Mbyte/: + Minimal Optimal + Real*8: 4.2026 6.0916 + Integer: 3.6878 + Total: 7.8904 9.7794 + + + ************************ 2025-07-07 12:15:21 ************************* + Executing mrcc... + + ********************************************************************** + CCSDT calculation + + + OpenMP parallel version is running. + Number of CPU cores: 64 + Allocation of 6.1 Mbytes of memory... + Number of spinorbitals: 46 + Number of alpha electrons: 5 + Number of beta electrons: 2 + Spin multiplicity: 4 + z-component of spin: 1.5 + Spatial symmetry: 5 + Convergence criterion: 1.0E-06 + Construction of occupation graphs... + Number of 0-fold excitations: 1 + Number of 1-fold excitations: 30 + Number of 2-fold excitations: 792 + Number of 3-fold excitations: 11618 + Total number of determinants: 12441 + Calculation of coupling coefficients... + Initial cluster amplitudes are read from unit 16. + Length of intermediate file (Mbytes): 0.9 + Reading integral list from unit 55... + Sorting integrals... + Sorting integrals... + Sorting integrals... + Sorting integrals... + Energy of reference determinant [au]: -54.393183389642 + Calculation of MP denominators... + + Starting CC iteration... + ====================================================================== + Norm of residual vector: 0.08334636 + CPU time [min]: 1.858 Wall time [min]: 0.309 + + Iteration 1 CC energy: -54.48723914 Energy decrease: 1.4784E-09 + ====================================================================== + Norm of residual vector: 0.01773210 + CPU time [min]: 2.689 Wall time [min]: 0.447 + + Iteration 2 CC energy: -54.48835163 Energy decrease: 0.00111249 + ====================================================================== + Norm of residual vector: 0.00496828 + CPU time [min]: 3.945 Wall time [min]: 0.657 + + Iteration 3 CC energy: -54.48867250 Energy decrease: 0.00032087 + ====================================================================== + Norm of residual vector: 0.00115961 + CPU time [min]: 4.805 Wall time [min]: 0.801 + + Iteration 4 CC energy: -54.48875691 Energy decrease: 0.00008442 + ====================================================================== + Norm of residual vector: 0.00039437 + CPU time [min]: 6.183 Wall time [min]: 1.031 + + Iteration 5 CC energy: -54.48877369 Energy decrease: 0.00001678 + ====================================================================== + Norm of residual vector: 0.00014094 + CPU time [min]: 7.215 Wall time [min]: 1.202 + + Iteration 6 CC energy: -54.48877522 Energy decrease: 0.00000153 + ====================================================================== + Norm of residual vector: 0.00005085 + CPU time [min]: 9.296 Wall time [min]: 1.549 + + Iteration 7 CC energy: -54.48877595 Energy decrease: 0.00000073 + ====================================================================== + Norm of residual vector: 0.00001708 + CPU time [min]: 11.618 Wall time [min]: 1.936 + + Iteration 8 CC energy: -54.48877627 Energy decrease: 0.00000032 + ====================================================================== + Norm of residual vector: 0.00000424 + CPU time [min]: 12.644 Wall time [min]: 2.107 + + Iteration 9 CC energy: -54.48877621 Energy decrease: 0.00000006 + ====================================================================== + Norm of residual vector: 0.00000096 + CPU time [min]: 14.302 Wall time [min]: 2.384 + + Iteration 10 CC energy: -54.48877619 Energy decrease: 0.00000002 + ====================================================================== + + Iteration has converged in 10 steps. + + Final results: + Total CCSDT energy [au]: -54.488776190040 + + Dominant cluster amplitudes + Printing threshold: 1.00E-02 + + 1.000000 Reference determinant + 0.010895 3a -> 7a + 0.010895 4a -> 8a + 0.010895 5a -> 9a + -0.010338 2a 2b -> 6a 6b + -0.012516 2a 2b -> 18a 6b + -0.012286 2a 2b -> 6a 18b + -0.020440 2a 2b -> 18a 18b + -0.010065 2a 2b -> 19a 19b + -0.010065 2a 2b -> 20a 20b + -0.010118 2a 2b -> 21a 21b + -0.010118 2a 2b -> 22a 22b + -0.010118 2a 2b -> 23a 23b + -0.012839 2a 2b -> 7a 7b + -0.010930 2a 2b -> 15a 7b + -0.012802 2a 2b -> 15a 15b + -0.012839 2a 2b -> 8a 8b + -0.010930 2a 2b -> 16a 8b + -0.012802 2a 2b -> 16a 16b + -0.012839 2a 2b -> 9a 9b + -0.010930 2a 2b -> 17a 9b + -0.012802 2a 2b -> 17a 17b + -0.025195 3a 2b -> 11a 3b + -0.017295 3a 2b -> 19a 3b + -0.014469 3a 2b -> 6a 7b + 0.028140 3a 2b -> 11a 7b + 0.022442 3a 2b -> 19a 7b + 0.010351 3a 2b -> 20a 7b + -0.011937 3a 2b -> 6a 15b + -0.013645 3a 2b -> 18a 15b + 0.010328 3a 2b -> 19a 15b + -0.021962 3a 2b -> 13a 5b + -0.016494 3a 2b -> 22a 5b + 0.024529 3a 2b -> 13a 9b + 0.021403 3a 2b -> 22a 9b + -0.021962 3a 2b -> 14a 4b + -0.016494 3a 2b -> 23a 4b + 0.024529 3a 2b -> 14a 8b + 0.021403 3a 2b -> 23a 8b + -0.012575 3a 2b -> 7a 6b + -0.018469 3a 2b -> 15a 6b + -0.012252 3a 2b -> 7a 18b + -0.026229 3a 2b -> 15a 18b + 0.023262 4a 2b -> 10a 4b + 0.010099 4a 2b -> 11a 4b + 0.018966 4a 2b -> 20a 4b + -0.014469 4a 2b -> 6a 8b + -0.025981 4a 2b -> 10a 8b + -0.011279 4a 2b -> 11a 8b + -0.024611 4a 2b -> 20a 8b + -0.011937 4a 2b -> 6a 16b + -0.013645 4a 2b -> 18a 16b + -0.011326 4a 2b -> 20a 16b + -0.021962 4a 2b -> 12a 5b + -0.016494 4a 2b -> 21a 5b + 0.024529 4a 2b -> 12a 9b + 0.021403 4a 2b -> 21a 9b + -0.021962 4a 2b -> 14a 3b + -0.016494 4a 2b -> 23a 3b + 0.024529 4a 2b -> 14a 7b + 0.021403 4a 2b -> 23a 7b + -0.012575 4a 2b -> 8a 6b + -0.018469 4a 2b -> 16a 6b + -0.012252 4a 2b -> 8a 18b + -0.026229 4a 2b -> 16a 18b + -0.020377 5a 2b -> 10a 5b + 0.015096 5a 2b -> 11a 5b + 0.015556 5a 2b -> 19a 5b + -0.010990 5a 2b -> 20a 5b + -0.014469 5a 2b -> 6a 9b + 0.022759 5a 2b -> 10a 9b + -0.016860 5a 2b -> 11a 9b + -0.020185 5a 2b -> 19a 9b + 0.014260 5a 2b -> 20a 9b + -0.011937 5a 2b -> 6a 17b + -0.013645 5a 2b -> 18a 17b + -0.021962 5a 2b -> 12a 4b + -0.016494 5a 2b -> 21a 4b + 0.024529 5a 2b -> 12a 8b + 0.021403 5a 2b -> 21a 8b + -0.021962 5a 2b -> 13a 3b + -0.016494 5a 2b -> 22a 3b + 0.024529 5a 2b -> 13a 7b + 0.021403 5a 2b -> 22a 7b + -0.012575 5a 2b -> 9a 6b + -0.018469 5a 2b -> 17a 6b + -0.012252 5a 2b -> 9a 18b + -0.026229 5a 2b -> 17a 18b + -0.012007 4a 5a -> 8a 9a + 0.016027 4a 5a -> 10a 12a + 0.016304 4a 5a -> 9a 16a + -0.016304 4a 5a -> 8a 17a + -0.029528 4a 5a -> 16a 17a + 0.010695 4a 5a -> 10a 21a + 0.013554 4a 5a -> 20a 21a + -0.012007 3a 5a -> 7a 9a + -0.014798 3a 5a -> 11a 13a + 0.016304 3a 5a -> 9a 15a + -0.016304 3a 5a -> 7a 17a + -0.029528 3a 5a -> 15a 17a + 0.010719 3a 5a -> 13a 19a + -0.014864 3a 5a -> 19a 22a + -0.012007 3a 4a -> 7a 8a + -0.012962 3a 4a -> 11a 14a + 0.016304 3a 4a -> 8a 15a + -0.016304 3a 4a -> 7a 16a + -0.029528 3a 4a -> 15a 16a + -0.012191 3a 4a -> 20a 23a + -0.010311 2a 3a -> 6a 15a + 0.016108 2a 3a -> 15a 18a + -0.010311 2a 4a -> 6a 16a + 0.016108 2a 4a -> 16a 18a + -0.010311 2a 5a -> 6a 17a + 0.016108 2a 5a -> 17a 18a + + ************************ 2025-07-07 12:20:23 ************************* + Normal termination of mrcc. + ********************************************************************** From 6d68858c117669b4f45804b8b04beecd5c750da3 Mon Sep 17 00:00:00 2001 From: Simran Bhalla Date: Thu, 7 Aug 2025 18:07:21 -0400 Subject: [PATCH 5/6] Remove file from N/NR/FC --- N/NR/FC/pyscf-mrcc/2z_UHF.txt | 6435 --------------------------------- 1 file changed, 6435 deletions(-) delete mode 100644 N/NR/FC/pyscf-mrcc/2z_UHF.txt diff --git a/N/NR/FC/pyscf-mrcc/2z_UHF.txt b/N/NR/FC/pyscf-mrcc/2z_UHF.txt deleted file mode 100644 index 9ff7154..0000000 --- a/N/NR/FC/pyscf-mrcc/2z_UHF.txt +++ /dev/null @@ -1,6435 +0,0 @@ -#INFO: **** input file is /lustre06/project/6058907/simran1/pyscf-mrcc/input.py **** -import pyscf -from pyscf import cc, lib, tools, scf, symm, ao2mo -from pyscf.gto.basis import parse_gaussian -from pyscf.cc.mrcc import MRCCInterface -from pyscf.scf import atom_hf - -name = 'out' -mol = pyscf.M( - atom = ''' - N - ''', - unit = 'angstrom', - basis = { - 'N' : parse_gaussian.load('N-aVDZ-EMSL.gbs', 'N') - }, - charge = 0, - spin = 3, - symmetry = True, - verbose = 9, - symmetry_subgroup = 'D2h', - output = name +'.txt', - max_memory = 4000, -) - -original_AtomSphAverageRHF = atom_hf.AtomSphAverageRHF - -class CustomAtomSphAverageRHF(original_AtomSphAverageRHF): - def __init__(self, mol): - super().__init__(mol) - self.max_cycle = 100 - self.direct_scf = False - -atom_hf.AtomSphAverageRHF = CustomAtomSphAverageRHF - -mf = mol.UHF().set( - conv_tol=1e-14, - max_cycle=9999, - ddm_tol=1e-15, - direct_scf=False, - chkfile=name + '.chk', - init_guess='atom', - irrep_nelec={'Ag': 4, 'B3u': 1, 'B2u': 1, 'B1u': 1} -) - -mf.kernel() - -atom_hf.AtomSphAverageRHF = original_AtomSphAverageRHF -#pyscf.tools.fcidump.from_chkfile_uhf('FCIdump',name+'.chk',tol=1e-18, float_format='% 0.20E',molpro_orbsym=False,orbsym=None) -pyscf.tools.fcidump.from_scf_uhf(mf,'fort.55',tol=1e-18, float_format='% 0.20E',molpro_orbsym=False) - -#MRCCInterface.run_mrcc(mf, fort_file='fort.55', mrcc_input_file='MINP', tol=1e-18, float_format='% 0.20E', molpro_orbsym=False) -#INFO: ******************** input file end ******************** - - -System: uname_result(system='Linux', node='narval2.narval.calcul.quebec', release='4.18.0-553.50.1.el8_10.x86_64', version='#1 SMP Wed Apr 16 11:36:26 UTC 2025', machine='x86_64') Threads 64 -Python 3.13.2 (main, Feb 5 2025, 15:09:29) [GCC 13.3.0] -numpy 2.2.2 scipy 1.15.1 h5py 3.12.1 -Date: Fri Jun 27 17:11:03 2025 -PySCF version 2.8.0 -PySCF path /lustre06/project/6058907/simran1/pyscf-mrcc/lib/python3.13/site-packages/pyscf - -[CONFIG] ARGPARSE = False -[CONFIG] DEBUG = False -[CONFIG] MAX_MEMORY = 4000 -[CONFIG] TMPDIR = /tmp -[CONFIG] UNIT = angstrom -[CONFIG] VERBOSE = 3 -[CONFIG] conf_file = None -[INPUT] verbose = 9 -[INPUT] max_memory = 4000 -[INPUT] num. atoms = 1 -[INPUT] num. electrons = 7 -[INPUT] charge = 0 -[INPUT] spin (= nelec alpha-beta = 2S) = 3 -[INPUT] symmetry True subgroup D2h -[INPUT] Mole.unit = angstrom -[INPUT] Symbol X Y Z unit X Y Z unit Magmom -[INPUT] 1 N 0.000000000000 0.000000000000 0.000000000000 AA 0.000000000000 0.000000000000 0.000000000000 Bohr 0.0 -[INPUT] ---------------- BASIS SET ---------------- -[INPUT] l, kappa, [nprim/nctr], expnt, c_1 c_2 ... -[INPUT] N -[INPUT] 0 0 [9 /2 ] 9046 0.0007 -0.000153 - 1357 0.005389 -0.001208 - 309.3 0.027406 -0.005992 - 87.73 0.103207 -0.024544 - 28.56 0.278723 -0.067459 - 10.21 0.44854 -0.158078 - 3.838 0.278238 -0.121831 - 0.7466 0.01544 0.549003 - 0.2248 -0.002864 0.578815 -[INPUT] 0 0 [1 /1 ] 0.2248 1 -[INPUT] 0 0 [1 /1 ] 0.06124 1 -[INPUT] 1 0 [4 /1 ] 13.55 0.039919 - 2.917 0.217169 - 0.7973 0.510319 - 0.2185 0.462214 -[INPUT] 1 0 [1 /1 ] 0.2185 1 -[INPUT] 1 0 [1 /1 ] 0.05611 1 -[INPUT] 2 0 [1 /1 ] 0.817 1 -[INPUT] 2 0 [1 /1 ] 0.23 1 - -nuclear repulsion = 0 -point group symmetry = SO3, use subgroup D2h -symmetry origin: [0. 0. 0.] -symmetry axis x: [1. 0. 0.] -symmetry axis y: [0. 1. 0.] -symmetry axis z: [0. 0. 1.] -num. orbitals of irrep Ag = 8 -num. orbitals of irrep B1g = 2 -num. orbitals of irrep B2g = 2 -num. orbitals of irrep B3g = 2 -num. orbitals of irrep B1u = 3 -num. orbitals of irrep B2u = 3 -num. orbitals of irrep B3u = 3 -number of shells = 8 -number of NR pGTOs = 39 -number of NR cGTOs = 23 -basis = {'N': [[0, [9046.0, 0.0007, -0.000153], [1357.0, 0.005389, -0.001208], [309.3, 0.027406, -0.005992], [87.73, 0.103207, -0.024544], [28.56, 0.278723, -0.067459], [10.21, 0.44854, -0.158078], [3.838, 0.278238, -0.121831], [0.7466, 0.01544, 0.549003], [0.2248, -0.002864, 0.578815]], [0, [0.2248, 1.0]], [0, [0.06124, 1.0]], [1, [13.55, 0.039919], [2.917, 0.217169], [0.7973, 0.510319], [0.2185, 0.462214]], [1, [0.2185, 1.0]], [1, [0.05611, 1.0]], [2, [0.817, 1.0]], [2, [0.23, 1.0]]]} -ecp = {} -bas 0, expnt(s) = [9.046e+03 1.357e+03 3.093e+02 8.773e+01 2.856e+01 1.021e+01 3.838e+00 - 7.466e-01 2.248e-01] -bas 1, expnt(s) = [0.2248] -bas 2, expnt(s) = [0.06124] -bas 3, expnt(s) = [13.55 2.917 0.7973 0.2185] -bas 4, expnt(s) = [0.2185] -bas 5, expnt(s) = [0.05611] -bas 6, expnt(s) = [0.817] -bas 7, expnt(s) = [0.23] -CPU time: 0.99 -arg.atm = [[ 7 20 1 23 0 0]] -arg.bas = [[ 0 0 9 2 0 24 33 0] - [ 0 0 1 1 0 51 52 0] - [ 0 0 1 1 0 53 54 0] - [ 0 1 4 1 0 55 59 0] - [ 0 1 1 1 0 63 64 0] - [ 0 1 1 1 0 65 66 0] - [ 0 2 1 1 0 67 68 0] - [ 0 2 1 1 0 69 70 0]] -arg.env = [ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 - 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 - 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 - 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 - 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 - 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 - 9.04600000e+03 1.35700000e+03 3.09300000e+02 8.77300000e+01 - 2.85600000e+01 1.02100000e+01 3.83800000e+00 7.46600000e-01 - 2.24800000e-01 1.64042177e+00 3.04409439e+00 5.10676225e+00 - 7.47455423e+00 8.69974465e+00 6.47270078e+00 1.92757026e+00 - 3.13312939e-02 -2.36230130e-03 -3.58549285e-01 -6.82365109e-01 - -1.11653344e+00 -1.77754839e+00 -2.10558871e+00 -2.28115991e+00 - -8.44017650e-01 1.11405261e+00 4.77421529e-01 2.24800000e-01 - 8.24825833e-01 6.12400000e-02 3.11022216e-01 1.35500000e+01 - 2.91700000e+00 7.97300000e-01 2.18500000e-01 3.02752891e+00 - 2.41519886e+00 1.12163995e+00 2.01438243e-01 2.18500000e-01 - 4.35811508e-01 5.61100000e-02 7.96681493e-02 8.17000000e-01 - 1.83196843e+00 2.30000000e-01 1.99321019e-01] -ecpbas = [] - - -******** ******** -method = SymAdaptedUHF -initial guess = atom -damping factor = 0 -level_shift factor = 0 -DIIS = -diis_start_cycle = 1 -diis_space = 8 -diis_damp = 0 -SCF conv_tol = 1e-14 -SCF conv_tol_grad = None -SCF ddm_tol = 1e-15 -SCF max_cycles = 9999 -direct_scf = False -chkfile to save SCF result = out.chk -max_memory 4000 MB (current use 85 MB) -number electrons alpha = 5 beta = 2 -irrep_nelec {'Ag': 4, 'B3u': 1, 'B2u': 1, 'B1u': 1} -Freeze 7 electrons in irreps ['Ag', 'B3u', 'B2u', 'B1u'] - 0 free electrons in irreps B1g B2g B3g -cond(S) = 88.23255039944318 -Set gradient conv threshold to 1e-07 -Spherically averaged atomic HF for {'N'} - - -******** ******** -method = CustomAtomSphAverageRHF -initial guess = minao -damping factor = 0 -level_shift factor = 0 -DIIS = -diis_start_cycle = 1 -diis_space = 8 -diis_damp = 0 -SCF conv_tol = 1e-09 -SCF conv_tol_grad = None -SCF ddm_tol = 1e-10 -SCF max_cycles = 100 -direct_scf = False -chkfile to save SCF result = /tmp/tmpxpklc9ve -max_memory 4000 MB (current use 86 MB) -atom = N -Set gradient conv threshold to 3.16228e-05 -Initial guess from minao. -Nelec from initial guess = 6.998830474197233 -E1 = -74.23914991285118 E_coul = 20.45735422537929 -init E= -53.7817956874719 -l = 0 e_0 = -15.5387546 -l = 0 e_1 = -0.914097449 -l = 0 e_2 = 0.153713476 -l = 0 e_3 = 1.37196991 -l = 1 e_0 = -0.166064547 -l = 1 e_1 = 0.175566151 -l = 1 e_2 = 1.13819897 -l = 2 e_0 = 0.691314519 -l = 2 e_1 = 2.49882579 - CPU time for initialize scf 10.66 sec, wall time 1.72 sec -l = 0 e_0 = -15.5387546 -l = 0 e_1 = -0.914097449 -l = 0 e_2 = 0.153713476 -l = 0 e_3 = 1.37196991 -l = 1 e_0 = -0.166064547 -l = 1 e_1 = 0.175566151 -l = 1 e_2 = 1.13819897 -l = 2 e_0 = 0.691314519 -l = 2 e_1 = 2.49882579 -l = 0 occ = 2 + 0 -l = 1 occ = 0 + 1 -l = 2 occ = 0 + 0 -l = 3 occ = 0 + 0 -E1 = -72.54049767912305 E_coul = 18.7103908175359 -cycle= 1 E= -53.8301068615872 delta_E= -0.0483 |g|= 0 |ddm|= 0.397 - CPU time for cycle= 1 1.89 sec, wall time 0.30 sec -diis-norm(errvec)=0.260557 -diis-c [-0.06788971 1. ] -l = 0 e_0 = -15.9940735 -l = 0 e_1 = -1.09872612 -l = 0 e_2 = 0.129031889 -l = 0 e_3 = 1.2418988 -l = 1 e_0 = -0.317483606 -l = 1 e_1 = 0.157761231 -l = 1 e_2 = 1.00176589 -l = 2 e_0 = 0.640229144 -l = 2 e_1 = 2.33993257 -l = 0 occ = 2 + 0 -l = 1 occ = 0 + 1 -l = 2 occ = 0 + 0 -l = 3 occ = 0 + 0 -E1 = -73.41806704784825 E_coul = 19.57832356024569 -cycle= 2 E= -53.8397434876026 delta_E= -0.00964 |g|= 0 |ddm|= 0.436 - CPU time for cycle= 2 4.24 sec, wall time 0.79 sec -diis-norm(errvec)=0.105875 -diis-c [-5.89599037e-04 2.84303569e-01 7.15696431e-01] -l = 0 e_0 = -15.8285411 -l = 0 e_1 = -1.03608023 -l = 0 e_2 = 0.13748539 -l = 0 e_3 = 1.28594555 -l = 1 e_0 = -0.261182486 -l = 1 e_1 = 0.165046201 -l = 1 e_2 = 1.05212377 -l = 2 e_0 = 0.6588248 -l = 2 e_1 = 2.39808118 -l = 0 occ = 2 + 0 -l = 1 occ = 0 + 1 -l = 2 occ = 0 + 0 -l = 3 occ = 0 + 0 -E1 = -73.12168469609958 E_coul = 19.279098704798262 -cycle= 3 E= -53.8425859913013 delta_E= -0.00284 |g|= 0 |ddm|= 0.0974 - CPU time for cycle= 3 4.79 sec, wall time 0.71 sec -diis-norm(errvec)=0.0112253 -diis-c [-1.62028534e-06 -9.99080254e-02 -1.29889418e-01 1.22979744e+00] -l = 0 e_0 = -15.8366919 -l = 0 e_1 = -1.04058211 -l = 0 e_2 = 0.137004411 -l = 0 e_3 = 1.28331066 -l = 1 e_0 = -0.263501946 -l = 1 e_1 = 0.164910311 -l = 1 e_2 = 1.05025053 -l = 2 e_0 = 0.658060396 -l = 2 e_1 = 2.39564485 -l = 0 occ = 2 + 0 -l = 1 occ = 0 + 1 -l = 2 occ = 0 + 0 -l = 3 occ = 0 + 0 -E1 = -73.13711053379849 E_coul = 19.29450595843005 -cycle= 4 E= -53.8426045753684 delta_E= -1.86e-05 |g|= 0 |ddm|= 0.0229 - CPU time for cycle= 4 4.57 sec, wall time 0.79 sec -diis-norm(errvec)=0.000610928 -diis-c [-1.42439838e-08 3.08092896e-03 6.34281718e-03 -7.54204222e-02 - 1.06599668e+00] -l = 0 e_0 = -15.837082 -l = 0 e_1 = -1.04086367 -l = 0 e_2 = 0.136887696 -l = 0 e_3 = 1.28301244 -l = 1 e_0 = -0.263687448 -l = 1 e_1 = 0.164828545 -l = 1 e_2 = 1.0499663 -l = 2 e_0 = 0.657894731 -l = 2 e_1 = 2.39532464 -l = 0 occ = 2 + 0 -l = 1 occ = 0 + 1 -l = 2 occ = 0 + 0 -l = 3 occ = 0 + 0 -E1 = -73.13826526880835 E_coul = 19.29566062872181 -cycle= 5 E= -53.8426046400865 delta_E= -6.47e-08 |g|= 0 |ddm|= 0.00102 - CPU time for cycle= 5 4.67 sec, wall time 0.80 sec -diis-norm(errvec)=1.1181e-05 -diis-c [-1.16701082e-11 2.66632124e-04 1.31418559e-04 -1.24296349e-03 - -6.73654200e-02 1.06821033e+00] -l = 0 e_0 = -15.8370799 -l = 0 e_1 = -1.04086778 -l = 0 e_2 = 0.136886364 -l = 0 e_3 = 1.28301199 -l = 1 e_0 = -0.263690114 -l = 1 e_1 = 0.16482884 -l = 1 e_2 = 1.04996609 -l = 2 e_0 = 0.657892667 -l = 2 e_1 = 2.39532316 -l = 0 occ = 2 + 0 -l = 1 occ = 0 + 1 -l = 2 occ = 0 + 0 -l = 3 occ = 0 + 0 -E1 = -73.1382411729253 E_coul = 19.295636532765652 -cycle= 6 E= -53.8426046401596 delta_E= -7.31e-11 |g|= 0 |ddm|= 8.51e-06 - CPU time for cycle= 6 4.56 sec, wall time 0.80 sec -diis-norm(errvec)=3.88963e-07 -diis-c [-2.84541369e-16 -2.07037839e-06 1.53684781e-05 -1.30004534e-04 - 5.17340654e-03 -8.90442220e-02 1.08398752e+00] -l = 0 e_0 = -15.8370804 -l = 0 e_1 = -1.0408682 -l = 0 e_2 = 0.136886329 -l = 0 e_3 = 1.28301192 -l = 1 e_0 = -0.263690432 -l = 1 e_1 = 0.164828861 -l = 1 e_2 = 1.04996597 -l = 2 e_0 = 0.657892556 -l = 2 e_1 = 2.39532295 -l = 0 occ = 2 + 0 -l = 1 occ = 0 + 1 -l = 2 occ = 0 + 0 -l = 3 occ = 0 + 0 -E1 = -73.13824084052632 E_coul = 19.295636200366488 -cycle= 7 E= -53.8426046401598 delta_E= -1.85e-13 |g|= 0 |ddm|= 2.97e-07 - CPU time for cycle= 7 4.60 sec, wall time 0.71 sec -diis-norm(errvec)=5.52723e-09 -Linear dependence found in DIIS error vectors. -diis-c [-9.54397622e-16 -8.70509661e-07 7.15447752e-06 -6.06280448e-05 - 2.36966107e-03 -4.07629967e-02 4.96522688e-01 5.41924991e-01] -l = 0 e_0 = -15.8370804 -l = 0 e_1 = -1.0408682 -l = 0 e_2 = 0.136886328 -l = 0 e_3 = 1.28301192 -l = 1 e_0 = -0.263690434 -l = 1 e_1 = 0.164828861 -l = 1 e_2 = 1.04996597 -l = 2 e_0 = 0.657892555 -l = 2 e_1 = 2.39532295 -l = 0 occ = 2 + 0 -l = 1 occ = 0 + 1 -l = 2 occ = 0 + 0 -l = 3 occ = 0 + 0 -E1 = -73.13824084330032 E_coul = 19.295636203140603 -cycle= 8 E= -53.8426046401597 delta_E= 1.14e-13 |g|= 0 |ddm|= 5.2e-09 - CPU time for cycle= 8 4.49 sec, wall time 0.80 sec -diis-norm(errvec)=2.80852e-09 -Linear dependence found in DIIS error vectors. -diis-c [-8.02247280e-16 -5.38171088e-07 4.67901303e-06 -3.96827178e-05 - 1.53683310e-03 -2.64277939e-02 3.22013301e-01 3.51457659e-01 - 3.51455543e-01] -l = 0 e_0 = -15.8370804 -l = 0 e_1 = -1.0408682 -l = 0 e_2 = 0.136886328 -l = 0 e_3 = 1.28301192 -l = 1 e_0 = -0.263690434 -l = 1 e_1 = 0.164828861 -l = 1 e_2 = 1.04996597 -l = 2 e_0 = 0.657892555 -l = 2 e_1 = 2.39532295 -l = 0 occ = 2 + 0 -l = 1 occ = 0 + 1 -l = 2 occ = 0 + 0 -l = 3 occ = 0 + 0 -E1 = -73.13824084417546 E_coul = 19.295636204015718 -cycle= 9 E= -53.8426046401597 delta_E= -1.42e-14 |g|= 0 |ddm|= 1.7e-09 - CPU time for cycle= 9 4.54 sec, wall time 0.71 sec -diis-norm(errvec)=1.92065e-09 -Linear dependence found in DIIS error vectors. -diis-c [-2.46139605e-16 2.59654565e-01 3.86947486e-06 -3.31946110e-05 - 1.10216498e-03 -1.88786874e-02 2.38888725e-01 2.59616849e-01 - 2.59645708e-01] -l = 0 e_0 = -15.8370804 -l = 0 e_1 = -1.0408682 -l = 0 e_2 = 0.136886328 -l = 0 e_3 = 1.28301192 -l = 1 e_0 = -0.263690435 -l = 1 e_1 = 0.16482886 -l = 1 e_2 = 1.04996597 -l = 2 e_0 = 0.657892555 -l = 2 e_1 = 2.39532295 -l = 0 occ = 2 + 0 -l = 1 occ = 0 + 1 -l = 2 occ = 0 + 0 -l = 3 occ = 0 + 0 -E1 = -73.13824084681343 E_coul = 19.29563620665366 -cycle= 10 E= -53.8426046401598 delta_E= -3.55e-14 |g|= 0 |ddm|= 2.17e-09 - CPU time for cycle= 10 4.84 sec, wall time 0.80 sec -diis-norm(errvec)=8.75246e-10 -Linear dependence found in DIIS error vectors. -diis-c [-2.77784444e-16 2.49494697e-01 2.49407999e-01 1.95121596e-08 - -5.15410214e-06 -4.12814590e-05 2.96516961e-03 2.48841681e-01 - 2.49336869e-01] -l = 0 e_0 = -15.8370804 -l = 0 e_1 = -1.0408682 -l = 0 e_2 = 0.136886328 -l = 0 e_3 = 1.28301192 -l = 1 e_0 = -0.263690435 -l = 1 e_1 = 0.164828861 -l = 1 e_2 = 1.04996597 -l = 2 e_0 = 0.657892555 -l = 2 e_1 = 2.39532295 -l = 0 occ = 2 + 0 -l = 1 occ = 0 + 1 -l = 2 occ = 0 + 0 -l = 3 occ = 0 + 0 -E1 = -73.13824084515043 E_coul = 19.295636204990675 -cycle= 11 E= -53.8426046401598 delta_E= 7.11e-15 |g|= 0 |ddm|= 6.23e-10 - CPU time for cycle= 11 4.76 sec, wall time 0.80 sec -diis-norm(errvec)=5.80694e-10 -Linear dependence found in DIIS error vectors. -diis-c [ 5.28453128e-18 2.00335148e-01 2.00266237e-01 2.00525839e-01 - -3.09179763e-06 4.09791802e-05 -1.19969289e-03 1.99823345e-01 - 2.00211237e-01] -l = 0 e_0 = -15.8370804 -l = 0 e_1 = -1.0408682 -l = 0 e_2 = 0.136886328 -l = 0 e_3 = 1.28301192 -l = 1 e_0 = -0.263690436 -l = 1 e_1 = 0.164828861 -l = 1 e_2 = 1.04996597 -l = 2 e_0 = 0.657892555 -l = 2 e_1 = 2.39532295 -l = 0 occ = 2 + 0 -l = 1 occ = 0 + 1 -l = 2 occ = 0 + 0 -l = 3 occ = 0 + 0 -E1 = -73.1382408453689 E_coul = 19.295636205209135 -cycle= 12 E= -53.8426046401598 delta_E= 0 |g|= 0 |ddm|= 1.6e-10 - CPU time for cycle= 12 4.95 sec, wall time 0.80 sec -diis-norm(errvec)=4.18768e-10 -Linear dependence found in DIIS error vectors. -diis-c [-5.15090296e-17 1.67580197e-01 1.67879974e-01 1.68042940e-01 - 1.68119609e-01 1.28103902e-04 -5.33229715e-03 1.66310684e-01 - 1.67270790e-01] -l = 0 e_0 = -15.8370804 -l = 0 e_1 = -1.0408682 -l = 0 e_2 = 0.136886328 -l = 0 e_3 = 1.28301192 -l = 1 e_0 = -0.263690436 -l = 1 e_1 = 0.164828861 -l = 1 e_2 = 1.04996597 -l = 2 e_0 = 0.657892555 -l = 2 e_1 = 2.39532295 -l = 0 occ = 2 + 0 -l = 1 occ = 0 + 1 -l = 2 occ = 0 + 0 -l = 3 occ = 0 + 0 -E1 = -73.13824084635355 E_coul = 19.29563620619379 -cycle= 13 E= -53.8426046401598 delta_E= 0 |g|= 0 |ddm|= 2.6e-10 - CPU time for cycle= 13 4.64 sec, wall time 0.80 sec -diis-norm(errvec)=2.21179e-10 -Linear dependence found in DIIS error vectors. -diis-c [ 2.27046017e-16 1.43051068e-01 1.43161185e-01 1.43288101e-01 - 1.43333215e-01 1.43392277e-01 -1.50514489e-03 1.42387772e-01 - 1.42891527e-01] -l = 0 e_0 = -15.8370804 -l = 0 e_1 = -1.0408682 -l = 0 e_2 = 0.136886328 -l = 0 e_3 = 1.28301192 -l = 1 e_0 = -0.263690436 -l = 1 e_1 = 0.164828861 -l = 1 e_2 = 1.04996597 -l = 2 e_0 = 0.657892555 -l = 2 e_1 = 2.39532295 -l = 0 occ = 2 + 0 -l = 1 occ = 0 + 1 -l = 2 occ = 0 + 0 -l = 3 occ = 0 + 0 -E1 = -73.1382408471718 E_coul = 19.295636207012045 -cycle= 14 E= -53.8426046401598 delta_E= 7.11e-15 |g|= 0 |ddm|= 5.77e-10 - CPU time for cycle= 14 4.29 sec, wall time 0.71 sec -diis-norm(errvec)=3.77515e-10 -Linear dependence found in DIIS error vectors. -diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01] -l = 0 e_0 = -15.8370804 -l = 0 e_1 = -1.0408682 -l = 0 e_2 = 0.136886328 -l = 0 e_3 = 1.28301192 -l = 1 e_0 = -0.263690436 -l = 1 e_1 = 0.164828861 -l = 1 e_2 = 1.04996597 -l = 2 e_0 = 0.657892555 -l = 2 e_1 = 2.39532295 -l = 0 occ = 2 + 0 -l = 1 occ = 0 + 1 -l = 2 occ = 0 + 0 -l = 3 occ = 0 + 0 -E1 = -73.13824084689547 E_coul = 19.295636206735693 -cycle= 15 E= -53.8426046401598 delta_E= -2.13e-14 |g|= 0 |ddm|= 2.45e-10 - CPU time for cycle= 15 4.91 sec, wall time 0.88 sec -diis-norm(errvec)=2.53868e-10 -Linear dependence found in DIIS error vectors. -diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01] -l = 0 e_0 = -15.8370804 -l = 0 e_1 = -1.0408682 -l = 0 e_2 = 0.136886328 -l = 0 e_3 = 1.28301192 -l = 1 e_0 = -0.263690436 -l = 1 e_1 = 0.164828861 -l = 1 e_2 = 1.04996597 -l = 2 e_0 = 0.657892555 -l = 2 e_1 = 2.39532295 -l = 0 occ = 2 + 0 -l = 1 occ = 0 + 1 -l = 2 occ = 0 + 0 -l = 3 occ = 0 + 0 -E1 = -73.13824084636525 E_coul = 19.29563620620551 -cycle= 16 E= -53.8426046401597 delta_E= 4.26e-14 |g|= 0 |ddm|= 9.92e-11 - CPU time for cycle= 16 4.83 sec, wall time 0.80 sec -l = 0 e_0 = -15.8370804 -l = 0 e_1 = -1.0408682 -l = 0 e_2 = 0.136886328 -l = 0 e_3 = 1.28301192 -l = 1 e_0 = -0.263690436 -l = 1 e_1 = 0.164828861 -l = 1 e_2 = 1.04996597 -l = 2 e_0 = 0.657892555 -l = 2 e_1 = 2.39532295 -l = 0 occ = 2 + 0 -l = 1 occ = 0 + 1 -l = 2 occ = 0 + 0 -l = 3 occ = 0 + 0 -E1 = -73.13824084583257 E_coul = 19.29563620567281 -Extra cycle E= -53.8426046401598 delta_E= -2.84e-14 |g|= 0 |ddm|= 9.92e-11 - CPU time for scf_cycle 84.48 sec, wall time 14.01 sec - CPU time for SCF 84.48 sec, wall time 14.01 sec -Atomic HF for atom N converged. SCF energy = -53.8426046401598 - -Atom N, E = -53.8426046402 -Nelec from initial guess = (np.float64(3.5), np.float64(3.5)) -E1 = -73.13824084583257 Ecoul = 19.295636205672807 -init E= -53.8426046401598 - CPU time for initialize scf 93.00 sec, wall time 15.90 sec -alpha HOMO (B1u) = -0.263690435873539 LUMO (Ag) = 0.136886327564792 -alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] -beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] -alpha-Ag nocc = 2 HOMO = -1.04086820030248 LUMO = 0.136886327564792 - mo_energy = [-15.83708036 -1.0408682 0.13688633 0.65789255 0.65789255 - 1.28301192 2.39532295 2.39532295] -alpha-B1g nocc = 0 - mo_energy = [0.65789255 2.39532295] -alpha-B2g nocc = 0 - mo_energy = [0.65789255 2.39532295] -alpha-B3g nocc = 0 - mo_energy = [0.65789255 2.39532295] -alpha-B1u nocc = 1 HOMO = -0.263690435873539 LUMO = 0.164828860620238 - mo_energy = [-0.26369044 0.16482886 1.04996597] -alpha-B2u nocc = 1 HOMO = -0.26369043587354 LUMO = 0.164828860620238 - mo_energy = [-0.26369044 0.16482886 1.04996597] -alpha-B3u nocc = 1 HOMO = -0.26369043587354 LUMO = 0.164828860620238 - mo_energy = [-0.26369044 0.16482886 1.04996597] -beta-Ag nocc = 2 HOMO = -1.04086820030248 LUMO = 0.136886327564792 - mo_energy = [-15.83708036 -1.0408682 0.13688633 0.65789255 0.65789255 - 1.28301192 2.39532295 2.39532295] -beta-B1g nocc = 0 - mo_energy = [0.65789255 2.39532295] -beta-B2g nocc = 0 - mo_energy = [0.65789255 2.39532295] -beta-B3g nocc = 0 - mo_energy = [0.65789255 2.39532295] -beta-B1u nocc = 0 - mo_energy = [-0.26369044 0.16482886 1.04996597] -beta-B2u nocc = 0 - mo_energy = [-0.26369044 0.16482886 1.04996597] -beta-B3u nocc = 0 - mo_energy = [-0.26369044 0.16482886 1.04996597] -multiplicity = 3.75 2S+1 = 4 -E1 = -73.13824084606837 Ecoul = 18.781006128593496 -cycle= 1 E= -54.3572347174749 delta_E= -0.515 |g|= 0.178 |ddm|= 0.402 - CPU time for cycle= 1 5.13 sec, wall time 0.80 sec -diis-norm(errvec)=0.251652 -diis-c [-0.0633289 1. ] -alpha HOMO (B1u) = -0.616214965241207 LUMO (Ag) = 0.121145685195378 -alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] -beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] -alpha-Ag nocc = 2 HOMO = -1.23260480710134 LUMO = 0.121145685195378 - mo_energy = [-15.87233523 -1.23260481 0.12114569 0.61783026 0.61783026 - 1.2347195 2.31775892 2.31775892] -alpha-B1g nocc = 0 - mo_energy = [0.61783026 2.31775892] -alpha-B2g nocc = 0 - mo_energy = [0.61783026 2.31775892] -alpha-B3g nocc = 0 - mo_energy = [0.61783026 2.31775892] -alpha-B1u nocc = 1 HOMO = -0.616214965241207 LUMO = 0.148105524696873 - mo_energy = [-0.61621497 0.14810552 0.98154982] -alpha-B2u nocc = 1 HOMO = -0.616214965241207 LUMO = 0.148105524696873 - mo_energy = [-0.61621497 0.14810552 0.98154982] -alpha-B3u nocc = 1 HOMO = -0.616214965241207 LUMO = 0.148105524696873 - mo_energy = [-0.61621497 0.14810552 0.98154982] -beta-Ag nocc = 2 HOMO = -0.849463150124142 LUMO = 0.152173861823869 - mo_energy = [-15.80209001 -0.84946315 0.15217386 0.69656201 0.69656201 - 1.33235351 2.47427981 2.47427981] -beta-B1g nocc = 0 - mo_energy = [0.69656201 2.47427981] -beta-B2g nocc = 0 - mo_energy = [0.69656201 2.47427981] -beta-B3g nocc = 0 - mo_energy = [0.69656201 2.47427981] -beta-B1u nocc = 0 - mo_energy = [0.04567657 0.21343101 1.12966083] -beta-B2u nocc = 0 - mo_energy = [0.04567657 0.21343101 1.12966083] -beta-B3u nocc = 0 - mo_energy = [0.04567657 0.21343101 1.12966083] -multiplicity = 3.7506742 2S+1 = 4.0003371 -E1 = -73.9208880574501 Ecoul = 19.531688395974957 -cycle= 2 E= -54.3891996614751 delta_E= -0.032 |g|= 0.0636 |ddm|= 0.184 - CPU time for cycle= 2 10.83 sec, wall time 1.80 sec -diis-norm(errvec)=0.0899207 -diis-c [-0.00805124 0.02437251 0.97562749] -alpha HOMO (B1u) = -0.564960935152397 LUMO (Ag) = 0.136413560693114 -alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] -beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] -alpha-Ag nocc = 2 HOMO = -1.1631352960948 LUMO = 0.136413560693114 - mo_energy = [-15.67750636 -1.1631353 0.13641356 0.6478762 0.6478762 - 1.28940433 2.38210762 2.38210762] -alpha-B1g nocc = 0 - mo_energy = [0.6478762 2.38210762] -alpha-B2g nocc = 0 - mo_energy = [0.6478762 2.38210762] -alpha-B3g nocc = 0 - mo_energy = [0.6478762 2.38210762] -alpha-B1u nocc = 1 HOMO = -0.564960935152397 LUMO = 0.155364247015312 - mo_energy = [-0.56496094 0.15536425 1.03159215] -alpha-B2u nocc = 1 HOMO = -0.564960935152398 LUMO = 0.155364247015311 - mo_energy = [-0.56496094 0.15536425 1.03159215] -alpha-B3u nocc = 1 HOMO = -0.564960935152398 LUMO = 0.155364247015312 - mo_energy = [-0.56496094 0.15536425 1.03159215] -beta-Ag nocc = 2 HOMO = -0.749676477316787 LUMO = 0.161575131803688 - mo_energy = [-15.59289728 -0.74967648 0.16157513 0.71484104 0.71484104 - 1.39896293 2.55538205 2.55538205] -beta-B1g nocc = 0 - mo_energy = [0.71484104 2.55538205] -beta-B2g nocc = 0 - mo_energy = [0.71484104 2.55538205] -beta-B3g nocc = 0 - mo_energy = [0.71484104 2.55538205] -beta-B1u nocc = 0 - mo_energy = [0.08222148 0.26031248 1.21503278] -beta-B2u nocc = 0 - mo_energy = [0.08222148 0.26031248 1.21503278] -beta-B3u nocc = 0 - mo_energy = [0.08222148 0.26031248 1.21503278] -multiplicity = 3.7532117 2S+1 = 4.0016055 -E1 = -73.87648977731924 Ecoul = 19.484011195819757 -cycle= 3 E= -54.3924785814995 delta_E= -0.00328 |g|= 0.0228 |ddm|= 0.173 - CPU time for cycle= 3 10.58 sec, wall time 1.80 sec -diis-norm(errvec)=0.032209 -diis-c [-1.87937913e-04 -8.49732259e-02 -3.35387223e-01 1.42036045e+00] -alpha HOMO (B3u) = -0.569273746907578 LUMO (Ag) = 0.139606177167122 -alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] -beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] -alpha-Ag nocc = 2 HOMO = -1.16249598188289 LUMO = 0.139606177167122 - mo_energy = [-15.67769386 -1.16249598 0.13960618 0.65280972 0.65280972 - 1.29300134 2.38371401 2.38371401] -alpha-B1g nocc = 0 - mo_energy = [0.65280972 2.38371401] -alpha-B2g nocc = 0 - mo_energy = [0.65280972 2.38371401] -alpha-B3g nocc = 0 - mo_energy = [0.65280972 2.38371401] -alpha-B1u nocc = 1 HOMO = -0.56927374690758 LUMO = 0.156165243542294 - mo_energy = [-0.56927375 0.15616524 1.03208867] -alpha-B2u nocc = 1 HOMO = -0.569273746907581 LUMO = 0.156165243542293 - mo_energy = [-0.56927375 0.15616524 1.03208867] -alpha-B3u nocc = 1 HOMO = -0.569273746907578 LUMO = 0.156165243542294 - mo_energy = [-0.56927375 0.15616524 1.03208867] -beta-Ag nocc = 2 HOMO = -0.731490150971935 LUMO = 0.164650581947052 - mo_energy = [-15.58724513 -0.73149015 0.16465058 0.71623693 0.71623693 - 1.41126609 2.56232423 2.56232423] -beta-B1g nocc = 0 - mo_energy = [0.71623693 2.56232423] -beta-B2g nocc = 0 - mo_energy = [0.71623693 2.56232423] -beta-B3g nocc = 0 - mo_energy = [0.71623693 2.56232423] -beta-B1u nocc = 0 - mo_energy = [0.08316821 0.26525853 1.22201252] -beta-B2u nocc = 0 - mo_energy = [0.08316821 0.26525853 1.22201252] -beta-B3u nocc = 0 - mo_energy = [0.08316821 0.26525853 1.22201252] -multiplicity = 3.7563035 2S+1 = 4.0031505 -E1 = -73.90658725090493 Ecoul = 19.513416828285937 -cycle= 4 E= -54.393170422619 delta_E= -0.000692 |g|= 0.0035 |ddm|= 0.0846 - CPU time for cycle= 4 10.52 sec, wall time 1.71 sec -diis-norm(errvec)=0.00495393 -diis-c [-5.73722716e-06 1.60095245e-02 1.14471488e-01 -4.89132468e-01 - 1.35865146e+00] -alpha HOMO (B1u) = -0.570523665074809 LUMO (Ag) = 0.138994300377052 -alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] -beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] -alpha-Ag nocc = 2 HOMO = -1.1649018547193 LUMO = 0.138994300377052 - mo_energy = [-15.67982364 -1.16490185 0.1389943 0.65224753 0.65224753 - 1.29135699 2.38192482 2.38192482] -alpha-B1g nocc = 0 - mo_energy = [0.65224753 2.38192482] -alpha-B2g nocc = 0 - mo_energy = [0.65224753 2.38192482] -alpha-B3g nocc = 0 - mo_energy = [0.65224753 2.38192482] -alpha-B1u nocc = 1 HOMO = -0.570523665074809 LUMO = 0.155611055304251 - mo_energy = [-0.57052367 0.15561106 1.03049727] -alpha-B2u nocc = 1 HOMO = -0.57052366507481 LUMO = 0.155611055304251 - mo_energy = [-0.57052367 0.15561106 1.03049727] -alpha-B3u nocc = 1 HOMO = -0.57052366507481 LUMO = 0.155611055304252 - mo_energy = [-0.57052367 0.15561106 1.03049727] -beta-Ag nocc = 2 HOMO = -0.730578601170013 LUMO = 0.164443215929461 - mo_energy = [-15.58787098 -0.7305786 0.16444322 0.71511807 0.71511807 - 1.41063253 2.56088299 2.56088299] -beta-B1g nocc = 0 - mo_energy = [0.71511807 2.56088299] -beta-B2g nocc = 0 - mo_energy = [0.71511807 2.56088299] -beta-B3g nocc = 0 - mo_energy = [0.71511807 2.56088299] -beta-B1u nocc = 0 - mo_energy = [0.08225972 0.2646479 1.22104951] -beta-B2u nocc = 0 - mo_energy = [0.08225972 0.2646479 1.22104951] -beta-B3u nocc = 0 - mo_energy = [0.08225972 0.2646479 1.22104951] -multiplicity = 3.7570219 2S+1 = 4.0035094 -E1 = -73.91265039054585 Ecoul = 19.519467147893238 -cycle= 5 E= -54.3931832426526 delta_E= -1.28e-05 |g|= 0.000365 |ddm|= 0.00838 - CPU time for cycle= 5 10.44 sec, wall time 1.79 sec -diis-norm(errvec)=0.000516856 -diis-c [-1.70959051e-08 2.47043925e-04 -1.26045169e-02 4.96654328e-02 - -2.25550325e-01 1.18824237e+00] -alpha HOMO (B1u) = -0.570533030228585 LUMO (Ag) = 0.138979985957056 -alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] -beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] -alpha-Ag nocc = 2 HOMO = -1.16501298890082 LUMO = 0.138979985957056 - mo_energy = [-15.67966561 -1.16501299 0.13897999 0.65226086 0.65226086 - 1.29132974 2.38199001 2.38199001] -alpha-B1g nocc = 0 - mo_energy = [0.65226086 2.38199001] -alpha-B2g nocc = 0 - mo_energy = [0.65226086 2.38199001] -alpha-B3g nocc = 0 - mo_energy = [0.65226086 2.38199001] -alpha-B1u nocc = 1 HOMO = -0.570533030228585 LUMO = 0.155663507413379 - mo_energy = [-0.57053303 0.15566351 1.03056645] -alpha-B2u nocc = 1 HOMO = -0.570533030228585 LUMO = 0.155663507413378 - mo_energy = [-0.57053303 0.15566351 1.03056645] -alpha-B3u nocc = 1 HOMO = -0.570533030228585 LUMO = 0.155663507413378 - mo_energy = [-0.57053303 0.15566351 1.03056645] -beta-Ag nocc = 2 HOMO = -0.730523514346441 LUMO = 0.164497407766563 - mo_energy = [-15.58765254 -0.73052351 0.16449741 0.71512604 0.71512604 - 1.41079254 2.56095806 2.56095806] -beta-B1g nocc = 0 - mo_energy = [0.71512604 2.56095806] -beta-B2g nocc = 0 - mo_energy = [0.71512604 2.56095806] -beta-B3g nocc = 0 - mo_energy = [0.71512604 2.56095806] -beta-B1u nocc = 0 - mo_energy = [0.08227114 0.26470008 1.22115783] -beta-B2u nocc = 0 - mo_energy = [0.08227114 0.26470008 1.22115783] -beta-B3u nocc = 0 - mo_energy = [0.08227114 0.26470008 1.22115783] -multiplicity = 3.757075 2S+1 = 4.003536 -E1 = -73.91190631924736 Ecoul = 19.51872293003342 -cycle= 6 E= -54.3931833892139 delta_E= -1.47e-07 |g|= 1.73e-05 |ddm|= 0.00104 - CPU time for cycle= 6 10.54 sec, wall time 1.71 sec -diis-norm(errvec)=2.45286e-05 -diis-c [-1.64904232e-10 -7.04026798e-05 1.94168787e-03 -7.25931188e-03 - 3.57389575e-02 -2.00697870e-01 1.17034694e+00] -alpha HOMO (B1u) = -0.570533688849134 LUMO (Ag) = 0.138978862218311 -alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] -beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] -alpha-Ag nocc = 2 HOMO = -1.16501563720171 LUMO = 0.138978862218311 - mo_energy = [-15.67966994 -1.16501564 0.13897886 0.65225967 0.65225967 - 1.2913269 2.38198948 2.38198948] -alpha-B1g nocc = 0 - mo_energy = [0.65225967 2.38198948] -alpha-B2g nocc = 0 - mo_energy = [0.65225967 2.38198948] -alpha-B3g nocc = 0 - mo_energy = [0.65225967 2.38198948] -alpha-B1u nocc = 1 HOMO = -0.570533688849134 LUMO = 0.155663801642743 - mo_energy = [-0.57053369 0.1556638 1.03056709] -alpha-B2u nocc = 1 HOMO = -0.570533688849134 LUMO = 0.155663801642743 - mo_energy = [-0.57053369 0.1556638 1.03056709] -alpha-B3u nocc = 1 HOMO = -0.570533688849135 LUMO = 0.155663801642743 - mo_energy = [-0.57053369 0.1556638 1.03056709] -beta-Ag nocc = 2 HOMO = -0.730523547490656 LUMO = 0.164494339364448 - mo_energy = [-15.58765966 -0.73052355 0.16449434 0.71512622 0.71512622 - 1.41078571 2.56095512 2.56095512] -beta-B1g nocc = 0 - mo_energy = [0.71512622 2.56095512] -beta-B2g nocc = 0 - mo_energy = [0.71512622 2.56095512] -beta-B3g nocc = 0 - mo_energy = [0.71512622 2.56095512] -beta-B1u nocc = 0 - mo_energy = [0.08227251 0.26469696 1.22115461] -beta-B2u nocc = 0 - mo_energy = [0.08227251 0.26469696 1.22115461] -beta-B3u nocc = 0 - mo_energy = [0.08227251 0.26469696 1.22115461] -multiplicity = 3.7570722 2S+1 = 4.0035345 -E1 = -73.91190561477738 Ecoul = 19.518722225138962 -cycle= 7 E= -54.3931833896384 delta_E= -4.24e-10 |g|= 1.56e-06 |ddm|= 2.89e-05 - CPU time for cycle= 7 11.39 sec, wall time 2.21 sec -diis-norm(errvec)=2.21166e-06 -diis-c [-1.53870629e-13 5.10971321e-06 -1.77069258e-04 6.42351171e-04 - -2.86610457e-03 1.72848358e-02 -1.58206292e-01 1.14331717e+00] -alpha HOMO (B2u) = -0.570532157510374 LUMO (Ag) = 0.138978818776044 -alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] -beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] -alpha-Ag nocc = 2 HOMO = -1.16501421866911 LUMO = 0.138978818776044 - mo_energy = [-15.67966814 -1.16501422 0.13897882 0.6522599 0.6522599 - 1.29132759 2.38199046 2.38199046] -alpha-B1g nocc = 0 - mo_energy = [0.6522599 2.38199046] -alpha-B2g nocc = 0 - mo_energy = [0.6522599 2.38199046] -alpha-B3g nocc = 0 - mo_energy = [0.6522599 2.38199046] -alpha-B1u nocc = 1 HOMO = -0.570532157510375 LUMO = 0.155663698250169 - mo_energy = [-0.57053216 0.1556637 1.03056749] -alpha-B2u nocc = 1 HOMO = -0.570532157510374 LUMO = 0.155663698250168 - mo_energy = [-0.57053216 0.1556637 1.03056749] -alpha-B3u nocc = 1 HOMO = -0.570532157510376 LUMO = 0.155663698250169 - mo_energy = [-0.57053216 0.1556637 1.03056749] -beta-Ag nocc = 2 HOMO = -0.730525107941556 LUMO = 0.164494656696035 - mo_energy = [-15.58765768 -0.73052511 0.16449466 0.71512654 0.71512654 - 1.41078688 2.5609557 2.5609557 ] -beta-B1g nocc = 0 - mo_energy = [0.71512654 2.5609557 ] -beta-B2g nocc = 0 - mo_energy = [0.71512654 2.5609557 ] -beta-B3g nocc = 0 - mo_energy = [0.71512654 2.5609557 ] -beta-B1u nocc = 0 - mo_energy = [0.08227292 0.26469704 1.22115546] -beta-B2u nocc = 0 - mo_energy = [0.08227292 0.26469704 1.22115546] -beta-B3u nocc = 0 - mo_energy = [0.08227292 0.26469704 1.22115546] -multiplicity = 3.7570718 2S+1 = 4.0035344 -E1 = -73.91190493642772 Ecoul = 19.518721546785713 -cycle= 8 E= -54.393183389642 delta_E= -3.58e-12 |g|= 5.54e-08 |ddm|= 3.09e-06 - CPU time for cycle= 8 10.53 sec, wall time 1.68 sec -diis-norm(errvec)=7.83555e-08 -diis-c [-2.37621279e-15 -4.71463993e-07 1.71667767e-05 -6.03211790e-05 - 2.59971743e-04 -1.65979331e-03 1.62037470e-02 -1.34652511e-01 - 1.11989221e+00] -alpha HOMO (B2u) = -0.570532218275949 LUMO (Ag) = 0.138978810615743 -alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] -beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] -alpha-Ag nocc = 2 HOMO = -1.16501425998878 LUMO = 0.138978810615743 - mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 - 1.29132757 2.38199042 2.38199042] -alpha-B1g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B2g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B3g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B1u nocc = 1 HOMO = -0.57053221827595 LUMO = 0.155663702384678 - mo_energy = [-0.57053222 0.1556637 1.03056747] -alpha-B2u nocc = 1 HOMO = -0.570532218275949 LUMO = 0.155663702384678 - mo_energy = [-0.57053222 0.1556637 1.03056747] -alpha-B3u nocc = 1 HOMO = -0.57053221827595 LUMO = 0.155663702384678 - mo_energy = [-0.57053222 0.1556637 1.03056747] -beta-Ag nocc = 2 HOMO = -0.730525013336993 LUMO = 0.164494616992496 - mo_energy = [-15.58765773 -0.73052501 0.16449462 0.71512652 0.71512652 - 1.41078678 2.56095567 2.56095567] -beta-B1g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B2g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B3g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B1u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -beta-B2u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -beta-B3u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -multiplicity = 3.7570718 2S+1 = 4.0035344 -E1 = -73.91190492980172 Ecoul = 19.518721540159707 -cycle= 9 E= -54.393183389642 delta_E= -1.42e-14 |g|= 5.03e-09 |ddm|= 5.76e-08 - CPU time for cycle= 9 10.33 sec, wall time 1.71 sec -diis-norm(errvec)=7.11634e-09 -Linear dependence found in DIIS error vectors. -diis-c [-8.18329671e-16 5.36287907e-01 4.04097611e-06 -1.39554252e-05 - 5.23156907e-05 -3.43214890e-04 3.99137764e-03 -3.98206769e-02 - 4.99842206e-01] -alpha HOMO (B2u) = -0.570532216110589 LUMO (Ag) = 0.138978809850746 -alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] -beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] -alpha-Ag nocc = 2 HOMO = -1.16501425859385 LUMO = 0.138978809850746 - mo_energy = [-15.6796682 -1.16501426 0.13897881 0.65225988 0.65225988 - 1.29132757 2.38199042 2.38199042] -alpha-B1g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B2g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B3g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B1u nocc = 1 HOMO = -0.570532216110589 LUMO = 0.155663701401304 - mo_energy = [-0.57053222 0.1556637 1.03056747] -alpha-B2u nocc = 1 HOMO = -0.570532216110589 LUMO = 0.155663701401303 - mo_energy = [-0.57053222 0.1556637 1.03056747] -alpha-B3u nocc = 1 HOMO = -0.570532216110589 LUMO = 0.155663701401303 - mo_energy = [-0.57053222 0.1556637 1.03056747] -beta-Ag nocc = 2 HOMO = -0.73052502395118 LUMO = 0.164494619066598 - mo_energy = [-15.58765773 -0.73052502 0.16449462 0.71512652 0.71512652 - 1.41078679 2.56095567 2.56095567] -beta-B1g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B2g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B3g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B1u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -beta-B2u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -beta-B3u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -multiplicity = 3.7570718 2S+1 = 4.0035344 -E1 = -73.91190493049812 Ecoul = 19.518721540856134 -cycle= 10 E= -54.393183389642 delta_E= 2.84e-14 |g|= 3.73e-09 |ddm|= 4.88e-09 - CPU time for cycle= 10 10.68 sec, wall time 1.79 sec -diis-norm(errvec)=5.27878e-09 -Linear dependence found in DIIS error vectors. -diis-c [-4.83403076e-16 3.41777780e-01 3.41944939e-01 7.41785873e-07 - -6.47478741e-06 -4.75774015e-07 7.88818166e-04 -1.39155432e-02 - 3.29410215e-01] -alpha HOMO (B2u) = -0.570532214361883 LUMO (Ag) = 0.138978810212891 -alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] -beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] -alpha-Ag nocc = 2 HOMO = -1.16501425626861 LUMO = 0.138978810212891 - mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 - 1.29132757 2.38199043 2.38199043] -alpha-B1g nocc = 0 - mo_energy = [0.65225988 2.38199043] -alpha-B2g nocc = 0 - mo_energy = [0.65225988 2.38199043] -alpha-B3g nocc = 0 - mo_energy = [0.65225988 2.38199043] -alpha-B1u nocc = 1 HOMO = -0.570532214361884 LUMO = 0.155663701735511 - mo_energy = [-0.57053221 0.1556637 1.03056747] -alpha-B2u nocc = 1 HOMO = -0.570532214361883 LUMO = 0.155663701735511 - mo_energy = [-0.57053221 0.1556637 1.03056747] -alpha-B3u nocc = 1 HOMO = -0.570532214361883 LUMO = 0.155663701735511 - mo_energy = [-0.57053221 0.1556637 1.03056747] -beta-Ag nocc = 2 HOMO = -0.730525025322788 LUMO = 0.164494620095385 - mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 - 1.41078679 2.56095567 2.56095567] -beta-B1g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B2g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B3g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B1u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -beta-B2u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -beta-B3u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -multiplicity = 3.7570718 2S+1 = 4.0035344 -E1 = -73.91190492456573 Ecoul = 19.518721534923742 -cycle= 11 E= -54.393183389642 delta_E= 0 |g|= 3.02e-09 |ddm|= 3.47e-09 - CPU time for cycle= 11 10.94 sec, wall time 1.81 sec -diis-norm(errvec)=4.26405e-09 -Linear dependence found in DIIS error vectors. -diis-c [-4.31882271e-16 2.51835615e-01 2.51947239e-01 2.52124454e-01 - -1.12364646e-06 -7.36051997e-06 6.77908584e-05 -4.61043736e-03 - 2.48643823e-01] -alpha HOMO (B2u) = -0.570532215188628 LUMO (Ag) = 0.138978810375414 -alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] -beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] -alpha-Ag nocc = 2 HOMO = -1.16501425656156 LUMO = 0.138978810375414 - mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 - 1.29132757 2.38199042 2.38199042] -alpha-B1g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B2g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B3g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B1u nocc = 1 HOMO = -0.570532215188629 LUMO = 0.155663701749166 - mo_energy = [-0.57053222 0.1556637 1.03056747] -alpha-B2u nocc = 1 HOMO = -0.570532215188628 LUMO = 0.155663701749166 - mo_energy = [-0.57053222 0.1556637 1.03056747] -alpha-B3u nocc = 1 HOMO = -0.570532215188628 LUMO = 0.155663701749166 - mo_energy = [-0.57053222 0.1556637 1.03056747] -beta-Ag nocc = 2 HOMO = -0.730525024688466 LUMO = 0.164494620310427 - mo_energy = [-15.58765773 -0.73052502 0.16449462 0.71512652 0.71512652 - 1.41078679 2.56095567 2.56095567] -beta-B1g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B2g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B3g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B1u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -beta-B2u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -beta-B3u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -multiplicity = 3.7570718 2S+1 = 4.0035344 -E1 = -73.91190492717907 Ecoul = 19.518721537537076 -cycle= 12 E= -54.393183389642 delta_E= 0 |g|= 3.34e-09 |ddm|= 6.19e-09 - CPU time for cycle= 12 10.59 sec, wall time 1.79 sec -diis-norm(errvec)=4.71836e-09 -Linear dependence found in DIIS error vectors. -diis-c [-3.09801349e-16 2.00543590e-01 2.00590326e-01 2.00850729e-01 - 2.00835329e-01 -9.52846275e-06 -5.26829672e-06 -2.35340863e-03 - 1.99548231e-01] -alpha HOMO (B2u) = -0.570532215607634 LUMO (Ag) = 0.138978810159103 -alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] -beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] -alpha-Ag nocc = 2 HOMO = -1.1650142570395 LUMO = 0.138978810159103 - mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 - 1.29132757 2.38199042 2.38199042] -alpha-B1g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B2g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B3g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B1u nocc = 1 HOMO = -0.570532215607635 LUMO = 0.155663701690324 - mo_energy = [-0.57053222 0.1556637 1.03056747] -alpha-B2u nocc = 1 HOMO = -0.570532215607634 LUMO = 0.155663701690323 - mo_energy = [-0.57053222 0.1556637 1.03056747] -alpha-B3u nocc = 1 HOMO = -0.570532215607635 LUMO = 0.155663701690323 - mo_energy = [-0.57053222 0.1556637 1.03056747] -beta-Ag nocc = 2 HOMO = -0.730525026110304 LUMO = 0.164494620134259 - mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 - 1.41078679 2.56095567 2.56095567] -beta-B1g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B2g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B3g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B1u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -beta-B2u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -beta-B3u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -multiplicity = 3.7570718 2S+1 = 4.0035344 -E1 = -73.91190492621209 Ecoul = 19.51872153657009 -cycle= 13 E= -54.393183389642 delta_E= -7.11e-15 |g|= 2.61e-09 |ddm|= 4.13e-09 - CPU time for cycle= 13 10.26 sec, wall time 1.70 sec -diis-norm(errvec)=3.68651e-09 -Linear dependence found in DIIS error vectors. -diis-c [-1.06721358e-15 1.66652721e-01 1.66738411e-01 1.66892958e-01 - 1.66882946e-01 1.66883621e-01 -1.42520063e-04 -7.31037971e-04 - 1.66822900e-01] -alpha HOMO (B3u) = -0.570532214931968 LUMO (Ag) = 0.138978810271446 -alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] -beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] -alpha-Ag nocc = 2 HOMO = -1.16501425600033 LUMO = 0.138978810271446 - mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 - 1.29132757 2.38199042 2.38199042] -alpha-B1g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B2g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B3g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B1u nocc = 1 HOMO = -0.570532214931968 LUMO = 0.15566370173298 - mo_energy = [-0.57053221 0.1556637 1.03056747] -alpha-B2u nocc = 1 HOMO = -0.570532214931968 LUMO = 0.15566370173298 - mo_energy = [-0.57053221 0.1556637 1.03056747] -alpha-B3u nocc = 1 HOMO = -0.570532214931968 LUMO = 0.15566370173298 - mo_energy = [-0.57053221 0.1556637 1.03056747] -beta-Ag nocc = 2 HOMO = -0.730525025743951 LUMO = 0.164494620156992 - mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 - 1.41078679 2.56095567 2.56095567] -beta-B1g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B2g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B3g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B1u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -beta-B2u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -beta-B3u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -multiplicity = 3.7570718 2S+1 = 4.0035344 -E1 = -73.91190492500156 Ecoul = 19.518721535359564 -cycle= 14 E= -54.393183389642 delta_E= -7.11e-15 |g|= 2.5e-09 |ddm|= 2.45e-09 - CPU time for cycle= 14 10.81 sec, wall time 1.80 sec -diis-norm(errvec)=3.53834e-09 -Linear dependence found in DIIS error vectors. -diis-c [-2.28871317e-16 1.43244126e-01 1.43247290e-01 1.43297583e-01 - 1.43273201e-01 1.43286789e-01 1.43315399e-01 -1.66811035e-03 - 1.42003723e-01] -alpha HOMO (B3u) = -0.570532215088893 LUMO (Ag) = 0.138978810234981 -alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] -beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] -alpha-Ag nocc = 2 HOMO = -1.16501425600577 LUMO = 0.138978810234981 - mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 - 1.29132757 2.38199042 2.38199042] -alpha-B1g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B2g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B3g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B1u nocc = 1 HOMO = -0.570532215088893 LUMO = 0.155663701713125 - mo_energy = [-0.57053222 0.1556637 1.03056747] -alpha-B2u nocc = 1 HOMO = -0.570532215088893 LUMO = 0.155663701713125 - mo_energy = [-0.57053222 0.1556637 1.03056747] -alpha-B3u nocc = 1 HOMO = -0.570532215088893 LUMO = 0.155663701713125 - mo_energy = [-0.57053222 0.1556637 1.03056747] -beta-Ag nocc = 2 HOMO = -0.730525025866736 LUMO = 0.164494620135702 - mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 - 1.41078679 2.56095567 2.56095567] -beta-B1g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B2g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B3g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B1u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -beta-B2u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -beta-B3u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -multiplicity = 3.7570718 2S+1 = 4.0035344 -E1 = -73.91190492493867 Ecoul = 19.518721535296667 -cycle= 15 E= -54.393183389642 delta_E= 0 |g|= 2.32e-09 |ddm|= 9.16e-10 - CPU time for cycle= 15 10.53 sec, wall time 1.79 sec -diis-norm(errvec)=3.27732e-09 -Linear dependence found in DIIS error vectors. -diis-c [9.95255666e-17 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01] -alpha HOMO (B3u) = -0.570532215263055 LUMO (Ag) = 0.13897881020847 -alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] -beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] -alpha-Ag nocc = 2 HOMO = -1.1650142562204 LUMO = 0.13897881020847 - mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 - 1.29132757 2.38199042 2.38199042] -alpha-B1g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B2g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B3g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B1u nocc = 1 HOMO = -0.570532215263055 LUMO = 0.15566370169176 - mo_energy = [-0.57053222 0.1556637 1.03056747] -alpha-B2u nocc = 1 HOMO = -0.570532215263055 LUMO = 0.15566370169176 - mo_energy = [-0.57053222 0.1556637 1.03056747] -alpha-B3u nocc = 1 HOMO = -0.570532215263055 LUMO = 0.15566370169176 - mo_energy = [-0.57053222 0.1556637 1.03056747] -beta-Ag nocc = 2 HOMO = -0.730525025332688 LUMO = 0.164494620176844 - mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 - 1.41078679 2.56095567 2.56095567] -beta-B1g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B2g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B3g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B1u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -beta-B2u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -beta-B3u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -multiplicity = 3.7570718 2S+1 = 4.0035344 -E1 = -73.91190492509283 Ecoul = 19.518721535450833 -cycle= 16 E= -54.393183389642 delta_E= 1.42e-14 |g|= 2.39e-09 |ddm|= 1.55e-09 - CPU time for cycle= 16 10.36 sec, wall time 1.70 sec -diis-norm(errvec)=3.3822e-09 -Linear dependence found in DIIS error vectors. -diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01] -alpha HOMO (B3u) = -0.570532215308785 LUMO (Ag) = 0.138978809768667 -alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] -beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] -alpha-Ag nocc = 2 HOMO = -1.16501425638006 LUMO = 0.138978809768667 - mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 - 1.29132757 2.38199042 2.38199042] -alpha-B1g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B2g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B3g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B1u nocc = 1 HOMO = -0.570532215308785 LUMO = 0.155663701578099 - mo_energy = [-0.57053222 0.1556637 1.03056747] -alpha-B2u nocc = 1 HOMO = -0.570532215308785 LUMO = 0.1556637015781 - mo_energy = [-0.57053222 0.1556637 1.03056747] -alpha-B3u nocc = 1 HOMO = -0.570532215308785 LUMO = 0.1556637015781 - mo_energy = [-0.57053222 0.1556637 1.03056747] -beta-Ag nocc = 2 HOMO = -0.730525026566907 LUMO = 0.164494619978031 - mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 - 1.41078679 2.56095567 2.56095567] -beta-B1g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B2g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B3g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B1u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -beta-B2u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -beta-B3u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -multiplicity = 3.7570718 2S+1 = 4.0035344 -E1 = -73.91190492280018 Ecoul = 19.518721533158136 -cycle= 17 E= -54.393183389642 delta_E= -4.97e-14 |g|= 8.1e-10 |ddm|= 1.99e-09 - CPU time for cycle= 17 10.89 sec, wall time 1.80 sec -diis-norm(errvec)=1.14501e-09 -Linear dependence found in DIIS error vectors. -diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01] -alpha HOMO (B3u) = -0.570532215404308 LUMO (Ag) = 0.138978809745707 -alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] -beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] -alpha-Ag nocc = 2 HOMO = -1.1650142564154 LUMO = 0.138978809745707 - mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 - 1.29132757 2.38199042 2.38199042] -alpha-B1g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B2g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B3g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B1u nocc = 1 HOMO = -0.570532215404308 LUMO = 0.15566370156685 - mo_energy = [-0.57053222 0.1556637 1.03056747] -alpha-B2u nocc = 1 HOMO = -0.570532215404308 LUMO = 0.15566370156685 - mo_energy = [-0.57053222 0.1556637 1.03056747] -alpha-B3u nocc = 1 HOMO = -0.570532215404308 LUMO = 0.15566370156685 - mo_energy = [-0.57053222 0.1556637 1.03056747] -beta-Ag nocc = 2 HOMO = -0.730525026689931 LUMO = 0.164494619962951 - mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 - 1.41078679 2.56095567 2.56095567] -beta-B1g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B2g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B3g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B1u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -beta-B2u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -beta-B3u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -multiplicity = 3.7570718 2S+1 = 4.0035344 -E1 = -73.91190492277738 Ecoul = 19.51872153313537 -cycle= 18 E= -54.393183389642 delta_E= 2.84e-14 |g|= 7.09e-10 |ddm|= 2.6e-10 - CPU time for cycle= 18 10.98 sec, wall time 1.92 sec -diis-norm(errvec)=1.00333e-09 -Linear dependence found in DIIS error vectors. -diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01] -alpha HOMO (B1u) = -0.57053221549603 LUMO (Ag) = 0.138978809720985 -alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] -beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] -alpha-Ag nocc = 2 HOMO = -1.16501425648118 LUMO = 0.138978809720985 - mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 - 1.29132757 2.38199042 2.38199042] -alpha-B1g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B2g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B3g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B1u nocc = 1 HOMO = -0.57053221549603 LUMO = 0.155663701556618 - mo_energy = [-0.57053222 0.1556637 1.03056747] -alpha-B2u nocc = 1 HOMO = -0.570532215496031 LUMO = 0.155663701556619 - mo_energy = [-0.57053222 0.1556637 1.03056747] -alpha-B3u nocc = 1 HOMO = -0.57053221549603 LUMO = 0.155663701556618 - mo_energy = [-0.57053222 0.1556637 1.03056747] -beta-Ag nocc = 2 HOMO = -0.730525026820141 LUMO = 0.164494619947843 - mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 - 1.41078679 2.56095567 2.56095567] -beta-B1g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B2g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B3g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B1u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -beta-B2u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -beta-B3u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -multiplicity = 3.7570718 2S+1 = 4.0035344 -E1 = -73.91190492277718 Ecoul = 19.518721533135185 -cycle= 19 E= -54.393183389642 delta_E= 1.42e-14 |g|= 6.28e-10 |ddm|= 1.32e-10 - CPU time for cycle= 19 10.73 sec, wall time 1.77 sec -diis-norm(errvec)=8.88663e-10 -Linear dependence found in DIIS error vectors. -diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01] -alpha HOMO (B1u) = -0.570532215527673 LUMO (Ag) = 0.138978809704195 -alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] -beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] -alpha-Ag nocc = 2 HOMO = -1.16501425649109 LUMO = 0.138978809704195 - mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 - 1.29132757 2.38199042 2.38199042] -alpha-B1g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B2g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B3g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B1u nocc = 1 HOMO = -0.570532215527673 LUMO = 0.155663701550065 - mo_energy = [-0.57053222 0.1556637 1.03056747] -alpha-B2u nocc = 1 HOMO = -0.570532215527673 LUMO = 0.155663701550065 - mo_energy = [-0.57053222 0.1556637 1.03056747] -alpha-B3u nocc = 1 HOMO = -0.570532215527673 LUMO = 0.155663701550065 - mo_energy = [-0.57053222 0.1556637 1.03056747] -beta-Ag nocc = 2 HOMO = -0.7305250268666 LUMO = 0.164494619940365 - mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 - 1.41078679 2.56095567 2.56095567] -beta-B1g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B2g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B3g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B1u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -beta-B2u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -beta-B3u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -multiplicity = 3.7570718 2S+1 = 4.0035344 -E1 = -73.911904922719 Ecoul = 19.51872153307699 -cycle= 20 E= -54.393183389642 delta_E= -1.42e-14 |g|= 5.73e-10 |ddm|= 7.7e-11 - CPU time for cycle= 20 10.55 sec, wall time 1.71 sec -diis-norm(errvec)=8.10361e-10 -Linear dependence found in DIIS error vectors. -diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01] -alpha HOMO (B1u) = -0.570532215564668 LUMO (Ag) = 0.138978809676754 -alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] -beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] -alpha-Ag nocc = 2 HOMO = -1.16501425652528 LUMO = 0.138978809676754 - mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 - 1.29132757 2.38199042 2.38199042] -alpha-B1g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B2g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B3g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B1u nocc = 1 HOMO = -0.570532215564668 LUMO = 0.155663701542151 - mo_energy = [-0.57053222 0.1556637 1.03056747] -alpha-B2u nocc = 1 HOMO = -0.570532215564669 LUMO = 0.155663701542151 - mo_energy = [-0.57053222 0.1556637 1.03056747] -alpha-B3u nocc = 1 HOMO = -0.570532215564668 LUMO = 0.155663701542151 - mo_energy = [-0.57053222 0.1556637 1.03056747] -beta-Ag nocc = 2 HOMO = -0.730525027008052 LUMO = 0.16449461992184 - mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 - 1.41078679 2.56095567 2.56095567] -beta-B1g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B2g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B3g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B1u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -beta-B2u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -beta-B3u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -multiplicity = 3.7570718 2S+1 = 4.0035344 -E1 = -73.91190492258019 Ecoul = 19.51872153293819 -cycle= 21 E= -54.393183389642 delta_E= 7.11e-15 |g|= 4.65e-10 |ddm|= 3.55e-10 - CPU time for cycle= 21 10.50 sec, wall time 1.79 sec -diis-norm(errvec)=6.57811e-10 -Linear dependence found in DIIS error vectors. -diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01] -alpha HOMO (B1u) = -0.570532215602961 LUMO (Ag) = 0.138978809655074 -alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] -beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] -alpha-Ag nocc = 2 HOMO = -1.16501425655862 LUMO = 0.138978809655074 - mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 - 1.29132757 2.38199042 2.38199042] -alpha-B1g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B2g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B3g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B1u nocc = 1 HOMO = -0.570532215602961 LUMO = 0.155663701535168 - mo_energy = [-0.57053222 0.1556637 1.03056747] -alpha-B2u nocc = 1 HOMO = -0.570532215602961 LUMO = 0.155663701535169 - mo_energy = [-0.57053222 0.1556637 1.03056747] -alpha-B3u nocc = 1 HOMO = -0.570532215602961 LUMO = 0.155663701535168 - mo_energy = [-0.57053222 0.1556637 1.03056747] -beta-Ag nocc = 2 HOMO = -0.730525027101573 LUMO = 0.164494619909383 - mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 - 1.41078679 2.56095567 2.56095567] -beta-B1g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B2g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B3g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B1u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -beta-B2u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -beta-B3u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -multiplicity = 3.7570718 2S+1 = 4.0035344 -E1 = -73.91190492250361 Ecoul = 19.51872153286161 -cycle= 22 E= -54.393183389642 delta_E= 0 |g|= 3.92e-10 |ddm|= 1.68e-10 - CPU time for cycle= 22 10.51 sec, wall time 1.71 sec -diis-norm(errvec)=5.54351e-10 -Linear dependence found in DIIS error vectors. -diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01] -alpha HOMO (B1u) = -0.570532215633252 LUMO (Ag) = 0.138978809633011 -alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] -beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] -alpha-Ag nocc = 2 HOMO = -1.16501425659248 LUMO = 0.138978809633011 - mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 - 1.29132757 2.38199042 2.38199042] -alpha-B1g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B2g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B3g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B1u nocc = 1 HOMO = -0.570532215633252 LUMO = 0.155663701528261 - mo_energy = [-0.57053222 0.1556637 1.03056747] -alpha-B2u nocc = 1 HOMO = -0.570532215633253 LUMO = 0.155663701528262 - mo_energy = [-0.57053222 0.1556637 1.03056747] -alpha-B3u nocc = 1 HOMO = -0.570532215633252 LUMO = 0.155663701528261 - mo_energy = [-0.57053222 0.1556637 1.03056747] -beta-Ag nocc = 2 HOMO = -0.730525027168387 LUMO = 0.164494619899366 - mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 - 1.41078679 2.56095567 2.56095567] -beta-B1g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B2g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B3g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B1u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -beta-B2u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -beta-B3u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -multiplicity = 3.7570718 2S+1 = 4.0035344 -E1 = -73.9119049224257 Ecoul = 19.518721532783673 -cycle= 23 E= -54.393183389642 delta_E= -2.84e-14 |g|= 3.3e-10 |ddm|= 8.63e-11 - CPU time for cycle= 23 10.66 sec, wall time 1.80 sec -diis-norm(errvec)=4.66005e-10 -Linear dependence found in DIIS error vectors. -diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01] -alpha HOMO (B1u) = -0.570532215661425 LUMO (Ag) = 0.138978809610975 -alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] -beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] -alpha-Ag nocc = 2 HOMO = -1.16501425662888 LUMO = 0.138978809610975 - mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 - 1.29132757 2.38199042 2.38199042] -alpha-B1g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B2g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B3g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B1u nocc = 1 HOMO = -0.570532215661425 LUMO = 0.15566370152162 - mo_energy = [-0.57053222 0.1556637 1.03056747] -alpha-B2u nocc = 1 HOMO = -0.570532215661426 LUMO = 0.15566370152162 - mo_energy = [-0.57053222 0.1556637 1.03056747] -alpha-B3u nocc = 1 HOMO = -0.570532215661425 LUMO = 0.15566370152162 - mo_energy = [-0.57053222 0.1556637 1.03056747] -beta-Ag nocc = 2 HOMO = -0.730525027236703 LUMO = 0.164494619889346 - mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 - 1.41078679 2.56095567 2.56095567] -beta-B1g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B2g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B3g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B1u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -beta-B2u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -beta-B3u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -multiplicity = 3.7570718 2S+1 = 4.0035344 -E1 = -73.91190492234853 Ecoul = 19.518721532706508 -cycle= 24 E= -54.393183389642 delta_E= 1.42e-14 |g|= 2.71e-10 |ddm|= 8.83e-11 - CPU time for cycle= 24 11.14 sec, wall time 1.93 sec -diis-norm(errvec)=3.82606e-10 -Linear dependence found in DIIS error vectors. -diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01] -alpha HOMO (B1u) = -0.57053221568006 LUMO (Ag) = 0.138978809588289 -alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] -beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] -alpha-Ag nocc = 2 HOMO = -1.16501425665451 LUMO = 0.138978809588289 - mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 - 1.29132757 2.38199042 2.38199042] -alpha-B1g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B2g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B3g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B1u nocc = 1 HOMO = -0.57053221568006 LUMO = 0.155663701515616 - mo_energy = [-0.57053222 0.1556637 1.03056747] -alpha-B2u nocc = 1 HOMO = -0.570532215680061 LUMO = 0.155663701515616 - mo_energy = [-0.57053222 0.1556637 1.03056747] -alpha-B3u nocc = 1 HOMO = -0.570532215680061 LUMO = 0.155663701515615 - mo_energy = [-0.57053222 0.1556637 1.03056747] -beta-Ag nocc = 2 HOMO = -0.730525027338858 LUMO = 0.164494619875814 - mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 - 1.41078679 2.56095567 2.56095567] -beta-B1g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B2g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B3g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B1u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -beta-B2u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -beta-B3u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -multiplicity = 3.7570718 2S+1 = 4.0035344 -E1 = -73.9119049222375 Ecoul = 19.518721532595507 -cycle= 25 E= -54.393183389642 delta_E= 2.84e-14 |g|= 1.87e-10 |ddm|= 2.19e-10 - CPU time for cycle= 25 10.34 sec, wall time 1.67 sec -diis-norm(errvec)=2.64147e-10 -Linear dependence found in DIIS error vectors. -diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01] -alpha HOMO (B1u) = -0.57053221568434 LUMO (Ag) = 0.138978809582643 -alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] -beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] -alpha-Ag nocc = 2 HOMO = -1.16501425665667 LUMO = 0.138978809582643 - mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 - 1.29132757 2.38199042 2.38199042] -alpha-B1g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B2g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B3g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B1u nocc = 1 HOMO = -0.57053221568434 LUMO = 0.155663701513988 - mo_energy = [-0.57053222 0.1556637 1.03056747] -alpha-B2u nocc = 1 HOMO = -0.570532215684341 LUMO = 0.155663701513988 - mo_energy = [-0.57053222 0.1556637 1.03056747] -alpha-B3u nocc = 1 HOMO = -0.57053221568434 LUMO = 0.155663701513988 - mo_energy = [-0.57053222 0.1556637 1.03056747] -beta-Ag nocc = 2 HOMO = -0.730525027365223 LUMO = 0.164494619872148 - mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 - 1.41078679 2.56095567 2.56095567] -beta-B1g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B2g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B3g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B1u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -beta-B2u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -beta-B3u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -multiplicity = 3.7570718 2S+1 = 4.0035344 -E1 = -73.91190492220073 Ecoul = 19.518721532558743 -cycle= 26 E= -54.393183389642 delta_E= 0 |g|= 1.63e-10 |ddm|= 6.56e-11 - CPU time for cycle= 26 10.70 sec, wall time 1.80 sec -diis-norm(errvec)=2.31182e-10 -Linear dependence found in DIIS error vectors. -diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01] -alpha HOMO (B1u) = -0.570532215688153 LUMO (Ag) = 0.138978809577289 -alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] -beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] -alpha-Ag nocc = 2 HOMO = -1.16501425666023 LUMO = 0.138978809577289 - mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 - 1.29132757 2.38199042 2.38199042] -alpha-B1g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B2g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B3g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B1u nocc = 1 HOMO = -0.570532215688153 LUMO = 0.15566370151253 - mo_energy = [-0.57053222 0.1556637 1.03056747] -alpha-B2u nocc = 1 HOMO = -0.570532215688154 LUMO = 0.155663701512531 - mo_energy = [-0.57053222 0.1556637 1.03056747] -alpha-B3u nocc = 1 HOMO = -0.570532215688153 LUMO = 0.15566370151253 - mo_energy = [-0.57053222 0.1556637 1.03056747] -beta-Ag nocc = 2 HOMO = -0.730525027390723 LUMO = 0.16449461986867 - mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 - 1.41078679 2.56095567 2.56095567] -beta-B1g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B2g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B3g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B1u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -beta-B2u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -beta-B3u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -multiplicity = 3.7570718 2S+1 = 4.0035344 -E1 = -73.91190492216725 Ecoul = 19.51872153252525 -cycle= 27 E= -54.393183389642 delta_E= -1.42e-14 |g|= 1.42e-10 |ddm|= 6.47e-11 - CPU time for cycle= 27 10.75 sec, wall time 1.80 sec -diis-norm(errvec)=2.00398e-10 -Linear dependence found in DIIS error vectors. -diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01] -alpha HOMO (B1u) = -0.570532215692055 LUMO (Ag) = 0.138978809572256 -alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] -beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] -alpha-Ag nocc = 2 HOMO = -1.1650142566648 LUMO = 0.138978809572256 - mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 - 1.29132757 2.38199042 2.38199042] -alpha-B1g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B2g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B3g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B1u nocc = 1 HOMO = -0.570532215692055 LUMO = 0.155663701511194 - mo_energy = [-0.57053222 0.1556637 1.03056747] -alpha-B2u nocc = 1 HOMO = -0.570532215692056 LUMO = 0.155663701511194 - mo_energy = [-0.57053222 0.1556637 1.03056747] -alpha-B3u nocc = 1 HOMO = -0.570532215692055 LUMO = 0.155663701511194 - mo_energy = [-0.57053222 0.1556637 1.03056747] -beta-Ag nocc = 2 HOMO = -0.730525027415469 LUMO = 0.164494619865367 - mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 - 1.41078679 2.56095567 2.56095567] -beta-B1g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B2g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B3g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B1u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -beta-B2u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -beta-B3u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -multiplicity = 3.7570718 2S+1 = 4.0035344 -E1 = -73.91190492213725 Ecoul = 19.518721532495235 -cycle= 28 E= -54.393183389642 delta_E= -1.42e-14 |g|= 1.21e-10 |ddm|= 6.29e-11 - CPU time for cycle= 28 10.22 sec, wall time 1.70 sec -diis-norm(errvec)=1.71689e-10 -Linear dependence found in DIIS error vectors. -diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01] -alpha HOMO (B1u) = -0.570532215695176 LUMO (Ag) = 0.13897880956759 -alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] -beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] -alpha-Ag nocc = 2 HOMO = -1.16501425666917 LUMO = 0.13897880956759 - mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 - 1.29132757 2.38199042 2.38199042] -alpha-B1g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B2g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B3g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B1u nocc = 1 HOMO = -0.570532215695176 LUMO = 0.155663701510019 - mo_energy = [-0.57053222 0.1556637 1.03056747] -alpha-B2u nocc = 1 HOMO = -0.570532215695176 LUMO = 0.155663701510019 - mo_energy = [-0.57053222 0.1556637 1.03056747] -alpha-B3u nocc = 1 HOMO = -0.570532215695176 LUMO = 0.155663701510019 - mo_energy = [-0.57053222 0.1556637 1.03056747] -beta-Ag nocc = 2 HOMO = -0.730525027439722 LUMO = 0.164494619862173 - mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 - 1.41078679 2.56095567 2.56095567] -beta-B1g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B2g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B3g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B1u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -beta-B2u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -beta-B3u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -multiplicity = 3.7570718 2S+1 = 4.0035344 -E1 = -73.91190492210816 Ecoul = 19.51872153246618 -cycle= 29 E= -54.393183389642 delta_E= 3.55e-14 |g|= 1.02e-10 |ddm|= 6.53e-11 - CPU time for cycle= 29 10.73 sec, wall time 1.79 sec -diis-norm(errvec)=1.43577e-10 -Linear dependence found in DIIS error vectors. -diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01] -alpha HOMO (B1u) = -0.570532215697882 LUMO (Ag) = 0.138978809563712 -alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] -beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] -alpha-Ag nocc = 2 HOMO = -1.16501425667311 LUMO = 0.138978809563712 - mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 - 1.29132757 2.38199042 2.38199042] -alpha-B1g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B2g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B3g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B1u nocc = 1 HOMO = -0.570532215697882 LUMO = 0.15566370150903 - mo_energy = [-0.57053222 0.1556637 1.03056747] -alpha-B2u nocc = 1 HOMO = -0.570532215697883 LUMO = 0.15566370150903 - mo_energy = [-0.57053222 0.1556637 1.03056747] -alpha-B3u nocc = 1 HOMO = -0.570532215697883 LUMO = 0.15566370150903 - mo_energy = [-0.57053222 0.1556637 1.03056747] -beta-Ag nocc = 2 HOMO = -0.730525027458949 LUMO = 0.164494619859628 - mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 - 1.41078679 2.56095567 2.56095567] -beta-B1g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B2g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B3g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B1u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -beta-B2u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -beta-B3u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -multiplicity = 3.7570718 2S+1 = 4.0035343 -E1 = -73.91190492208524 Ecoul = 19.518721532443216 -cycle= 30 E= -54.393183389642 delta_E= -4.26e-14 |g|= 8.6e-11 |ddm|= 4.95e-11 - CPU time for cycle= 30 10.60 sec, wall time 1.80 sec -diis-norm(errvec)=1.21665e-10 -Linear dependence found in DIIS error vectors. -diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01] -alpha HOMO (B1u) = -0.570532215700197 LUMO (Ag) = 0.138978809560387 -alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] -beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] -alpha-Ag nocc = 2 HOMO = -1.16501425667676 LUMO = 0.138978809560387 - mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 - 1.29132757 2.38199042 2.38199042] -alpha-B1g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B2g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B3g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B1u nocc = 1 HOMO = -0.570532215700197 LUMO = 0.155663701508196 - mo_energy = [-0.57053222 0.1556637 1.03056747] -alpha-B2u nocc = 1 HOMO = -0.570532215700197 LUMO = 0.155663701508196 - mo_energy = [-0.57053222 0.1556637 1.03056747] -alpha-B3u nocc = 1 HOMO = -0.570532215700197 LUMO = 0.155663701508196 - mo_energy = [-0.57053222 0.1556637 1.03056747] -beta-Ag nocc = 2 HOMO = -0.730525027475673 LUMO = 0.164494619857434 - mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 - 1.41078679 2.56095567 2.56095567] -beta-B1g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B2g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B3g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B1u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -beta-B2u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -beta-B3u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -multiplicity = 3.7570718 2S+1 = 4.0035343 -E1 = -73.91190492206576 Ecoul = 19.518721532423747 -cycle= 31 E= -54.393183389642 delta_E= 1.42e-14 |g|= 7.28e-11 |ddm|= 4.31e-11 - CPU time for cycle= 31 10.72 sec, wall time 1.80 sec -diis-norm(errvec)=1.02989e-10 -Linear dependence found in DIIS error vectors. -diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01] -alpha HOMO (B1u) = -0.570532215701831 LUMO (Ag) = 0.138978809557685 -alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] -beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] -alpha-Ag nocc = 2 HOMO = -1.16501425667951 LUMO = 0.138978809557685 - mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 - 1.29132757 2.38199042 2.38199042] -alpha-B1g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B2g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B3g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B1u nocc = 1 HOMO = -0.570532215701831 LUMO = 0.155663701507549 - mo_energy = [-0.57053222 0.1556637 1.03056747] -alpha-B2u nocc = 1 HOMO = -0.570532215701831 LUMO = 0.155663701507549 - mo_energy = [-0.57053222 0.1556637 1.03056747] -alpha-B3u nocc = 1 HOMO = -0.570532215701831 LUMO = 0.155663701507549 - mo_energy = [-0.57053222 0.1556637 1.03056747] -beta-Ag nocc = 2 HOMO = -0.73052502749058 LUMO = 0.164494619855517 - mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 - 1.41078679 2.56095567 2.56095567] -beta-B1g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B2g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B3g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B1u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -beta-B2u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -beta-B3u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -multiplicity = 3.7570718 2S+1 = 4.0035343 -E1 = -73.9119049220488 Ecoul = 19.518721532406786 -cycle= 32 E= -54.393183389642 delta_E= -7.11e-15 |g|= 6.1e-11 |ddm|= 4.07e-11 - CPU time for cycle= 32 10.30 sec, wall time 1.75 sec -diis-norm(errvec)=8.62562e-11 -Linear dependence found in DIIS error vectors. -diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01] -alpha HOMO (B1u) = -0.570532215702858 LUMO (Ag) = 0.138978809555631 -alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] -beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] -alpha-Ag nocc = 2 HOMO = -1.1650142566813 LUMO = 0.138978809555631 - mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 - 1.29132757 2.38199042 2.38199042] -alpha-B1g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B2g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B3g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B1u nocc = 1 HOMO = -0.570532215702858 LUMO = 0.155663701507086 - mo_energy = [-0.57053222 0.1556637 1.03056747] -alpha-B2u nocc = 1 HOMO = -0.570532215702858 LUMO = 0.155663701507086 - mo_energy = [-0.57053222 0.1556637 1.03056747] -alpha-B3u nocc = 1 HOMO = -0.570532215702858 LUMO = 0.155663701507086 - mo_energy = [-0.57053222 0.1556637 1.03056747] -beta-Ag nocc = 2 HOMO = -0.730525027503492 LUMO = 0.164494619853897 - mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 - 1.41078679 2.56095567 2.56095567] -beta-B1g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B2g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B3g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B1u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -beta-B2u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -beta-B3u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -multiplicity = 3.7570718 2S+1 = 4.0035343 -E1 = -73.91190492203458 Ecoul = 19.518721532392572 -cycle= 33 E= -54.393183389642 delta_E= 1.42e-14 |g|= 5.05e-11 |ddm|= 3.78e-11 - CPU time for cycle= 33 11.13 sec, wall time 1.86 sec -diis-norm(errvec)=7.14773e-11 -Linear dependence found in DIIS error vectors. -diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01] -alpha HOMO (B3u) = -0.570532215703552 LUMO (Ag) = 0.138978809554342 -alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] -beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] -alpha-Ag nocc = 2 HOMO = -1.1650142566824 LUMO = 0.138978809554342 - mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 - 1.29132757 2.38199042 2.38199042] -alpha-B1g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B2g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B3g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B1u nocc = 1 HOMO = -0.570532215703552 LUMO = 0.155663701506799 - mo_energy = [-0.57053222 0.1556637 1.03056747] -alpha-B2u nocc = 1 HOMO = -0.570532215703552 LUMO = 0.155663701506799 - mo_energy = [-0.57053222 0.1556637 1.03056747] -alpha-B3u nocc = 1 HOMO = -0.570532215703552 LUMO = 0.155663701506799 - mo_energy = [-0.57053222 0.1556637 1.03056747] -beta-Ag nocc = 2 HOMO = -0.730525027512114 LUMO = 0.164494619852825 - mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 - 1.41078679 2.56095567 2.56095567] -beta-B1g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B2g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B3g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B1u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -beta-B2u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -beta-B3u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -multiplicity = 3.7570718 2S+1 = 4.0035343 -E1 = -73.91190492202526 Ecoul = 19.518721532383257 -cycle= 34 E= -54.393183389642 delta_E= 0 |g|= 4.36e-11 |ddm|= 2.6e-11 - CPU time for cycle= 34 10.78 sec, wall time 1.79 sec -diis-norm(errvec)=6.1599e-11 -Linear dependence found in DIIS error vectors. -diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01] -alpha HOMO (B3u) = -0.570532215704055 LUMO (Ag) = 0.138978809553228 -alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] -beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] -alpha-Ag nocc = 2 HOMO = -1.16501425668334 LUMO = 0.138978809553228 - mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 - 1.29132757 2.38199042 2.38199042] -alpha-B1g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B2g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B3g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B1u nocc = 1 HOMO = -0.570532215704055 LUMO = 0.15566370150656 - mo_energy = [-0.57053222 0.1556637 1.03056747] -alpha-B2u nocc = 1 HOMO = -0.570532215704056 LUMO = 0.15566370150656 - mo_energy = [-0.57053222 0.1556637 1.03056747] -alpha-B3u nocc = 1 HOMO = -0.570532215704055 LUMO = 0.15566370150656 - mo_energy = [-0.57053222 0.1556637 1.03056747] -beta-Ag nocc = 2 HOMO = -0.730525027519739 LUMO = 0.164494619851881 - mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 - 1.41078679 2.56095567 2.56095567] -beta-B1g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B2g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B3g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B1u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -beta-B2u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -beta-B3u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -multiplicity = 3.7570718 2S+1 = 4.0035343 -E1 = -73.911904922017 Ecoul = 19.51872153237496 -cycle= 35 E= -54.393183389642 delta_E= -3.55e-14 |g|= 3.73e-11 |ddm|= 2.35e-11 - CPU time for cycle= 35 11.10 sec, wall time 1.92 sec -diis-norm(errvec)=5.27815e-11 -Linear dependence found in DIIS error vectors. -diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01] -alpha HOMO (B3u) = -0.570532215704413 LUMO (Ag) = 0.13897880955228 -alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] -beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] -alpha-Ag nocc = 2 HOMO = -1.16501425668411 LUMO = 0.13897880955228 - mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 - 1.29132757 2.38199042 2.38199042] -alpha-B1g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B2g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B3g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B1u nocc = 1 HOMO = -0.570532215704414 LUMO = 0.155663701506364 - mo_energy = [-0.57053222 0.1556637 1.03056747] -alpha-B2u nocc = 1 HOMO = -0.570532215704414 LUMO = 0.155663701506364 - mo_energy = [-0.57053222 0.1556637 1.03056747] -alpha-B3u nocc = 1 HOMO = -0.570532215704413 LUMO = 0.155663701506364 - mo_energy = [-0.57053222 0.1556637 1.03056747] -beta-Ag nocc = 2 HOMO = -0.730525027526401 LUMO = 0.164494619851059 - mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 - 1.41078679 2.56095567 2.56095567] -beta-B1g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B2g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B3g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B1u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -beta-B2u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -beta-B3u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -multiplicity = 3.7570718 2S+1 = 4.0035343 -E1 = -73.91190492200977 Ecoul = 19.51872153236772 -cycle= 36 E= -54.393183389642 delta_E= -7.11e-15 |g|= 3.18e-11 |ddm|= 2.09e-11 - CPU time for cycle= 36 11.34 sec, wall time 1.88 sec -diis-norm(errvec)=4.50109e-11 -Linear dependence found in DIIS error vectors. -diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01] -alpha HOMO (B3u) = -0.570532215704662 LUMO (Ag) = 0.138978809551489 -alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] -beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] -alpha-Ag nocc = 2 HOMO = -1.16501425668474 LUMO = 0.138978809551489 - mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 - 1.29132757 2.38199042 2.38199042] -alpha-B1g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B2g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B3g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B1u nocc = 1 HOMO = -0.570532215704663 LUMO = 0.155663701506206 - mo_energy = [-0.57053222 0.1556637 1.03056747] -alpha-B2u nocc = 1 HOMO = -0.570532215704663 LUMO = 0.155663701506206 - mo_energy = [-0.57053222 0.1556637 1.03056747] -alpha-B3u nocc = 1 HOMO = -0.570532215704662 LUMO = 0.155663701506206 - mo_energy = [-0.57053222 0.1556637 1.03056747] -beta-Ag nocc = 2 HOMO = -0.730525027532145 LUMO = 0.164494619850354 - mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 - 1.41078679 2.56095567 2.56095567] -beta-B1g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B2g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B3g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B1u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -beta-B2u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -beta-B3u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -multiplicity = 3.7570718 2S+1 = 4.0035343 -E1 = -73.91190492200352 Ecoul = 19.518721532361496 -cycle= 37 E= -54.393183389642 delta_E= 2.84e-14 |g|= 2.71e-11 |ddm|= 1.83e-11 - CPU time for cycle= 37 11.44 sec, wall time 1.90 sec -diis-norm(errvec)=3.82617e-11 -Linear dependence found in DIIS error vectors. -diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01] -alpha HOMO (B3u) = -0.570532215704826 LUMO (Ag) = 0.138978809550849 -alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] -beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] -alpha-Ag nocc = 2 HOMO = -1.16501425668521 LUMO = 0.138978809550849 - mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 - 1.29132757 2.38199042 2.38199042] -alpha-B1g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B2g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B3g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B1u nocc = 1 HOMO = -0.570532215704827 LUMO = 0.155663701506082 - mo_energy = [-0.57053222 0.1556637 1.03056747] -alpha-B2u nocc = 1 HOMO = -0.570532215704827 LUMO = 0.155663701506082 - mo_energy = [-0.57053222 0.1556637 1.03056747] -alpha-B3u nocc = 1 HOMO = -0.570532215704826 LUMO = 0.155663701506083 - mo_energy = [-0.57053222 0.1556637 1.03056747] -beta-Ag nocc = 2 HOMO = -0.730525027536933 LUMO = 0.164494619849769 - mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 - 1.41078679 2.56095567 2.56095567] -beta-B1g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B2g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B3g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B1u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -beta-B2u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -beta-B3u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -multiplicity = 3.7570718 2S+1 = 4.0035343 -E1 = -73.91190492199831 Ecoul = 19.5187215323563 -cycle= 38 E= -54.393183389642 delta_E= 0 |g|= 2.3e-11 |ddm|= 1.55e-11 - CPU time for cycle= 38 11.03 sec, wall time 1.80 sec -diis-norm(errvec)=3.25963e-11 -Linear dependence found in DIIS error vectors. -diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01] -alpha HOMO (B3u) = -0.570532215704917 LUMO (Ag) = 0.138978809550333 -alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] -beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] -alpha-Ag nocc = 2 HOMO = -1.16501425668556 LUMO = 0.138978809550333 - mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 - 1.29132757 2.38199042 2.38199042] -alpha-B1g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B2g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B3g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B1u nocc = 1 HOMO = -0.570532215704918 LUMO = 0.155663701505988 - mo_energy = [-0.57053222 0.1556637 1.03056747] -alpha-B2u nocc = 1 HOMO = -0.570532215704918 LUMO = 0.155663701505987 - mo_energy = [-0.57053222 0.1556637 1.03056747] -alpha-B3u nocc = 1 HOMO = -0.570532215704917 LUMO = 0.155663701505988 - mo_energy = [-0.57053222 0.1556637 1.03056747] -beta-Ag nocc = 2 HOMO = -0.730525027540989 LUMO = 0.164494619849276 - mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 - 1.41078679 2.56095567 2.56095567] -beta-B1g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B2g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B3g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B1u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -beta-B2u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -beta-B3u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -multiplicity = 3.7570718 2S+1 = 4.0035343 -E1 = -73.91190492199394 Ecoul = 19.518721532351933 -cycle= 39 E= -54.393183389642 delta_E= 1.42e-14 |g|= 1.96e-11 |ddm|= 1.34e-11 - CPU time for cycle= 39 11.47 sec, wall time 1.91 sec -diis-norm(errvec)=2.77317e-11 -Linear dependence found in DIIS error vectors. -diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01] -alpha HOMO (B3u) = -0.570532215704952 LUMO (Ag) = 0.138978809549924 -alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] -beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] -alpha-Ag nocc = 2 HOMO = -1.1650142566858 LUMO = 0.138978809549924 - mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 - 1.29132757 2.38199042 2.38199042] -alpha-B1g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B2g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B3g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B1u nocc = 1 HOMO = -0.570532215704952 LUMO = 0.155663701505917 - mo_energy = [-0.57053222 0.1556637 1.03056747] -alpha-B2u nocc = 1 HOMO = -0.570532215704952 LUMO = 0.155663701505917 - mo_energy = [-0.57053222 0.1556637 1.03056747] -alpha-B3u nocc = 1 HOMO = -0.570532215704952 LUMO = 0.155663701505917 - mo_energy = [-0.57053222 0.1556637 1.03056747] -beta-Ag nocc = 2 HOMO = -0.73052502754441 LUMO = 0.164494619848865 - mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 - 1.41078679 2.56095567 2.56095567] -beta-B1g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B2g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B3g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B1u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -beta-B2u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -beta-B3u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -multiplicity = 3.7570718 2S+1 = 4.0035343 -E1 = -73.91190492199027 Ecoul = 19.51872153234827 -cycle= 40 E= -54.393183389642 delta_E= 0 |g|= 1.67e-11 |ddm|= 1.16e-11 - CPU time for cycle= 40 11.32 sec, wall time 1.90 sec -diis-norm(errvec)=2.35643e-11 -Linear dependence found in DIIS error vectors. -diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01] -alpha HOMO (B3u) = -0.570532215704951 LUMO (Ag) = 0.138978809549604 -alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] -beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] -alpha-Ag nocc = 2 HOMO = -1.16501425668595 LUMO = 0.138978809549604 - mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 - 1.29132757 2.38199042 2.38199042] -alpha-B1g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B2g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B3g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B1u nocc = 1 HOMO = -0.570532215704951 LUMO = 0.155663701505865 - mo_energy = [-0.57053222 0.1556637 1.03056747] -alpha-B2u nocc = 1 HOMO = -0.570532215704951 LUMO = 0.155663701505865 - mo_energy = [-0.57053222 0.1556637 1.03056747] -alpha-B3u nocc = 1 HOMO = -0.570532215704951 LUMO = 0.155663701505865 - mo_energy = [-0.57053222 0.1556637 1.03056747] -beta-Ag nocc = 2 HOMO = -0.730525027547248 LUMO = 0.164494619848524 - mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 - 1.41078679 2.56095567 2.56095567] -beta-B1g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B2g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B3g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B1u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -beta-B2u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -beta-B3u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -multiplicity = 3.7570718 2S+1 = 4.0035343 -E1 = -73.91190492198724 Ecoul = 19.518721532345232 -cycle= 41 E= -54.393183389642 delta_E= -7.11e-15 |g|= 1.42e-11 |ddm|= 9.82e-12 - CPU time for cycle= 41 10.61 sec, wall time 1.79 sec -diis-norm(errvec)=2.00595e-11 -Linear dependence found in DIIS error vectors. -diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01] -alpha HOMO (B3u) = -0.570532215704935 LUMO (Ag) = 0.138978809549352 -alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] -beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] -alpha-Ag nocc = 2 HOMO = -1.16501425668606 LUMO = 0.138978809549352 - mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 - 1.29132757 2.38199042 2.38199042] -alpha-B1g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B2g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B3g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B1u nocc = 1 HOMO = -0.570532215704936 LUMO = 0.155663701505826 - mo_energy = [-0.57053222 0.1556637 1.03056747] -alpha-B2u nocc = 1 HOMO = -0.570532215704936 LUMO = 0.155663701505826 - mo_energy = [-0.57053222 0.1556637 1.03056747] -alpha-B3u nocc = 1 HOMO = -0.570532215704935 LUMO = 0.155663701505827 - mo_energy = [-0.57053222 0.1556637 1.03056747] -beta-Ag nocc = 2 HOMO = -0.730525027549566 LUMO = 0.164494619848249 - mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 - 1.41078679 2.56095567 2.56095567] -beta-B1g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B2g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B3g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B1u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -beta-B2u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -beta-B3u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -multiplicity = 3.7570718 2S+1 = 4.0035343 -E1 = -73.91190492198479 Ecoul = 19.518721532342774 -cycle= 42 E= -54.393183389642 delta_E= 0 |g|= 1.21e-11 |ddm|= 8.14e-12 - CPU time for cycle= 42 10.92 sec, wall time 1.80 sec -diis-norm(errvec)=1.71625e-11 -Linear dependence found in DIIS error vectors. -diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01] -alpha HOMO (B3u) = -0.570532215704911 LUMO (Ag) = 0.138978809549142 -alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] -beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] -alpha-Ag nocc = 2 HOMO = -1.16501425668614 LUMO = 0.138978809549142 - mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 - 1.29132757 2.38199042 2.38199042] -alpha-B1g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B2g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B3g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B1u nocc = 1 HOMO = -0.570532215704912 LUMO = 0.155663701505796 - mo_energy = [-0.57053222 0.1556637 1.03056747] -alpha-B2u nocc = 1 HOMO = -0.570532215704911 LUMO = 0.155663701505796 - mo_energy = [-0.57053222 0.1556637 1.03056747] -alpha-B3u nocc = 1 HOMO = -0.570532215704911 LUMO = 0.155663701505796 - mo_energy = [-0.57053222 0.1556637 1.03056747] -beta-Ag nocc = 2 HOMO = -0.730525027551564 LUMO = 0.164494619848012 - mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 - 1.41078679 2.56095567 2.56095567] -beta-B1g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B2g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B3g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B1u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -beta-B2u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -beta-B3u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -multiplicity = 3.7570718 2S+1 = 4.0035343 -E1 = -73.91190492198268 Ecoul = 19.518721532340667 -cycle= 43 E= -54.393183389642 delta_E= -7.11e-15 |g|= 1.04e-11 |ddm|= 7.08e-12 - CPU time for cycle= 43 11.35 sec, wall time 1.90 sec -diis-norm(errvec)=1.46575e-11 -Linear dependence found in DIIS error vectors. -diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01] -alpha HOMO (B3u) = -0.570532215704881 LUMO (Ag) = 0.138978809548967 -alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] -beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] -alpha-Ag nocc = 2 HOMO = -1.1650142566862 LUMO = 0.138978809548967 - mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 - 1.29132757 2.38199042 2.38199042] -alpha-B1g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B2g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B3g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B1u nocc = 1 HOMO = -0.570532215704881 LUMO = 0.155663701505772 - mo_energy = [-0.57053222 0.1556637 1.03056747] -alpha-B2u nocc = 1 HOMO = -0.570532215704881 LUMO = 0.155663701505772 - mo_energy = [-0.57053222 0.1556637 1.03056747] -alpha-B3u nocc = 1 HOMO = -0.570532215704881 LUMO = 0.155663701505771 - mo_energy = [-0.57053222 0.1556637 1.03056747] -beta-Ag nocc = 2 HOMO = -0.73052502755327 LUMO = 0.16449461984781 - mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 - 1.41078679 2.56095567 2.56095567] -beta-B1g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B2g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B3g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B1u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -beta-B2u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -beta-B3u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -multiplicity = 3.7570718 2S+1 = 4.0035343 -E1 = -73.91190492198089 Ecoul = 19.51872153233885 -cycle= 44 E= -54.393183389642 delta_E= -2.13e-14 |g|= 8.84e-12 |ddm|= 6.11e-12 - CPU time for cycle= 44 10.94 sec, wall time 1.84 sec -diis-norm(errvec)=1.24972e-11 -Linear dependence found in DIIS error vectors. -diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01] -alpha HOMO (B3u) = -0.570532215704848 LUMO (Ag) = 0.138978809548825 -alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] -beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] -alpha-Ag nocc = 2 HOMO = -1.16501425668624 LUMO = 0.138978809548825 - mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 - 1.29132757 2.38199042 2.38199042] -alpha-B1g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B2g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B3g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B1u nocc = 1 HOMO = -0.570532215704848 LUMO = 0.155663701505753 - mo_energy = [-0.57053222 0.1556637 1.03056747] -alpha-B2u nocc = 1 HOMO = -0.570532215704848 LUMO = 0.155663701505753 - mo_energy = [-0.57053222 0.1556637 1.03056747] -alpha-B3u nocc = 1 HOMO = -0.570532215704848 LUMO = 0.155663701505752 - mo_energy = [-0.57053222 0.1556637 1.03056747] -beta-Ag nocc = 2 HOMO = -0.730525027554718 LUMO = 0.164494619847639 - mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 - 1.41078679 2.56095567 2.56095567] -beta-B1g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B2g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B3g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B1u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -beta-B2u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -beta-B3u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -multiplicity = 3.7570718 2S+1 = 4.0035343 -E1 = -73.91190492197934 Ecoul = 19.51872153233734 -cycle= 45 E= -54.393183389642 delta_E= 3.55e-14 |g|= 7.53e-12 |ddm|= 5.24e-12 - CPU time for cycle= 45 11.11 sec, wall time 1.85 sec -diis-norm(errvec)=1.06486e-11 -Linear dependence found in DIIS error vectors. -diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01] -alpha HOMO (B1u) = -0.570532215704813 LUMO (Ag) = 0.138978809548708 -alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] -beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] -alpha-Ag nocc = 2 HOMO = -1.16501425668627 LUMO = 0.138978809548708 - mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 - 1.29132757 2.38199042 2.38199042] -alpha-B1g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B2g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B3g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B1u nocc = 1 HOMO = -0.570532215704813 LUMO = 0.155663701505738 - mo_energy = [-0.57053222 0.1556637 1.03056747] -alpha-B2u nocc = 1 HOMO = -0.570532215704813 LUMO = 0.155663701505739 - mo_energy = [-0.57053222 0.1556637 1.03056747] -alpha-B3u nocc = 1 HOMO = -0.570532215704813 LUMO = 0.155663701505738 - mo_energy = [-0.57053222 0.1556637 1.03056747] -beta-Ag nocc = 2 HOMO = -0.730525027555941 LUMO = 0.164494619847495 - mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 - 1.41078679 2.56095567 2.56095567] -beta-B1g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B2g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B3g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B1u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -beta-B2u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -beta-B3u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -multiplicity = 3.7570718 2S+1 = 4.0035343 -E1 = -73.91190492197808 Ecoul = 19.518721532336052 -cycle= 46 E= -54.393183389642 delta_E= -2.13e-14 |g|= 6.42e-12 |ddm|= 4.47e-12 - CPU time for cycle= 46 10.54 sec, wall time 1.71 sec -diis-norm(errvec)=9.07845e-12 -Linear dependence found in DIIS error vectors. -diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01] -alpha HOMO (B1u) = -0.570532215704779 LUMO (Ag) = 0.138978809548614 -alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] -beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] -alpha-Ag nocc = 2 HOMO = -1.16501425668628 LUMO = 0.138978809548614 - mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 - 1.29132757 2.38199042 2.38199042] -alpha-B1g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B2g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B3g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B1u nocc = 1 HOMO = -0.570532215704779 LUMO = 0.155663701505727 - mo_energy = [-0.57053222 0.1556637 1.03056747] -alpha-B2u nocc = 1 HOMO = -0.570532215704779 LUMO = 0.155663701505727 - mo_energy = [-0.57053222 0.1556637 1.03056747] -alpha-B3u nocc = 1 HOMO = -0.570532215704779 LUMO = 0.155663701505727 - mo_energy = [-0.57053222 0.1556637 1.03056747] -beta-Ag nocc = 2 HOMO = -0.730525027556975 LUMO = 0.164494619847375 - mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 - 1.41078679 2.56095567 2.56095567] -beta-B1g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B2g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B3g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B1u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -beta-B2u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -beta-B3u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -multiplicity = 3.7570718 2S+1 = 4.0035343 -E1 = -73.91190492197697 Ecoul = 19.518721532334965 -cycle= 47 E= -54.393183389642 delta_E= 2.13e-14 |g|= 5.47e-12 |ddm|= 3.82e-12 - CPU time for cycle= 47 11.26 sec, wall time 1.90 sec -diis-norm(errvec)=7.73268e-12 -Linear dependence found in DIIS error vectors. -diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01] -alpha HOMO (B1u) = -0.570532215704745 LUMO (Ag) = 0.138978809548536 -alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] -beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] -alpha-Ag nocc = 2 HOMO = -1.16501425668628 LUMO = 0.138978809548536 - mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 - 1.29132757 2.38199042 2.38199042] -alpha-B1g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B2g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B3g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B1u nocc = 1 HOMO = -0.570532215704745 LUMO = 0.155663701505719 - mo_energy = [-0.57053222 0.1556637 1.03056747] -alpha-B2u nocc = 1 HOMO = -0.570532215704746 LUMO = 0.155663701505719 - mo_energy = [-0.57053222 0.1556637 1.03056747] -alpha-B3u nocc = 1 HOMO = -0.570532215704745 LUMO = 0.155663701505719 - mo_energy = [-0.57053222 0.1556637 1.03056747] -beta-Ag nocc = 2 HOMO = -0.730525027557848 LUMO = 0.164494619847273 - mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 - 1.41078679 2.56095567 2.56095567] -beta-B1g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B2g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B3g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B1u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -beta-B2u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -beta-B3u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -multiplicity = 3.7570718 2S+1 = 4.0035343 -E1 = -73.91190492197607 Ecoul = 19.518721532334062 -cycle= 48 E= -54.393183389642 delta_E= -7.11e-15 |g|= 4.66e-12 |ddm|= 3.26e-12 - CPU time for cycle= 48 11.39 sec, wall time 1.90 sec -diis-norm(errvec)=6.58877e-12 -Linear dependence found in DIIS error vectors. -diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01] -alpha HOMO (B1u) = -0.570532215704714 LUMO (Ag) = 0.138978809548473 -alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] -beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] -alpha-Ag nocc = 2 HOMO = -1.16501425668629 LUMO = 0.138978809548473 - mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 - 1.29132757 2.38199042 2.38199042] -alpha-B1g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B2g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B3g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B1u nocc = 1 HOMO = -0.570532215704714 LUMO = 0.155663701505713 - mo_energy = [-0.57053222 0.1556637 1.03056747] -alpha-B2u nocc = 1 HOMO = -0.570532215704715 LUMO = 0.155663701505713 - mo_energy = [-0.57053222 0.1556637 1.03056747] -alpha-B3u nocc = 1 HOMO = -0.570532215704715 LUMO = 0.155663701505713 - mo_energy = [-0.57053222 0.1556637 1.03056747] -beta-Ag nocc = 2 HOMO = -0.730525027558585 LUMO = 0.164494619847187 - mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 - 1.41078679 2.56095567 2.56095567] -beta-B1g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B2g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B3g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B1u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -beta-B2u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -beta-B3u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -multiplicity = 3.7570718 2S+1 = 4.0035343 -E1 = -73.91190492197532 Ecoul = 19.518721532333306 -cycle= 49 E= -54.393183389642 delta_E= -7.11e-15 |g|= 3.98e-12 |ddm|= 2.77e-12 - CPU time for cycle= 49 10.36 sec, wall time 1.70 sec -diis-norm(errvec)=5.62337e-12 -Linear dependence found in DIIS error vectors. -diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01] -alpha HOMO (B1u) = -0.570532215704686 LUMO (Ag) = 0.138978809548421 -alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] -beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] -alpha-Ag nocc = 2 HOMO = -1.16501425668628 LUMO = 0.138978809548421 - mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 - 1.29132757 2.38199042 2.38199042] -alpha-B1g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B2g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B3g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B1u nocc = 1 HOMO = -0.570532215704686 LUMO = 0.155663701505709 - mo_energy = [-0.57053222 0.1556637 1.03056747] -alpha-B2u nocc = 1 HOMO = -0.570532215704686 LUMO = 0.155663701505709 - mo_energy = [-0.57053222 0.1556637 1.03056747] -alpha-B3u nocc = 1 HOMO = -0.570532215704686 LUMO = 0.155663701505708 - mo_energy = [-0.57053222 0.1556637 1.03056747] -beta-Ag nocc = 2 HOMO = -0.730525027559207 LUMO = 0.164494619847115 - mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 - 1.41078679 2.56095567 2.56095567] -beta-B1g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B2g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B3g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B1u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -beta-B2u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -beta-B3u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -multiplicity = 3.7570718 2S+1 = 4.0035343 -E1 = -73.91190492197467 Ecoul = 19.518721532332663 -cycle= 50 E= -54.393183389642 delta_E= 1.42e-14 |g|= 3.39e-12 |ddm|= 2.36e-12 - CPU time for cycle= 50 11.01 sec, wall time 1.99 sec -diis-norm(errvec)=4.79762e-12 -Linear dependence found in DIIS error vectors. -diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01] -alpha HOMO (B1u) = -0.570532215704659 LUMO (Ag) = 0.138978809548378 -alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] -beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] -alpha-Ag nocc = 2 HOMO = -1.16501425668628 LUMO = 0.138978809548378 - mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 - 1.29132757 2.38199042 2.38199042] -alpha-B1g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B2g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B3g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B1u nocc = 1 HOMO = -0.570532215704659 LUMO = 0.155663701505705 - mo_energy = [-0.57053222 0.1556637 1.03056747] -alpha-B2u nocc = 1 HOMO = -0.57053221570466 LUMO = 0.155663701505705 - mo_energy = [-0.57053222 0.1556637 1.03056747] -alpha-B3u nocc = 1 HOMO = -0.57053221570466 LUMO = 0.155663701505705 - mo_energy = [-0.57053222 0.1556637 1.03056747] -beta-Ag nocc = 2 HOMO = -0.730525027559738 LUMO = 0.164494619847053 - mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 - 1.41078679 2.56095567 2.56095567] -beta-B1g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B2g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B3g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B1u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -beta-B2u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -beta-B3u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -multiplicity = 3.7570718 2S+1 = 4.0035343 -E1 = -73.91190492197413 Ecoul = 19.518721532332105 -cycle= 51 E= -54.393183389642 delta_E= -1.42e-14 |g|= 2.89e-12 |ddm|= 2.02e-12 - CPU time for cycle= 51 11.35 sec, wall time 1.85 sec -diis-norm(errvec)=4.09266e-12 -Linear dependence found in DIIS error vectors. -diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01] -alpha HOMO (B1u) = -0.570532215704636 LUMO (Ag) = 0.138978809548342 -alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] -beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] -alpha-Ag nocc = 2 HOMO = -1.16501425668627 LUMO = 0.138978809548342 - mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 - 1.29132757 2.38199042 2.38199042] -alpha-B1g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B2g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B3g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B1u nocc = 1 HOMO = -0.570532215704636 LUMO = 0.155663701505702 - mo_energy = [-0.57053222 0.1556637 1.03056747] -alpha-B2u nocc = 1 HOMO = -0.570532215704637 LUMO = 0.155663701505702 - mo_energy = [-0.57053222 0.1556637 1.03056747] -alpha-B3u nocc = 1 HOMO = -0.570532215704637 LUMO = 0.155663701505702 - mo_energy = [-0.57053222 0.1556637 1.03056747] -beta-Ag nocc = 2 HOMO = -0.73052502756019 LUMO = 0.164494619847001 - mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 - 1.41078679 2.56095567 2.56095567] -beta-B1g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B2g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B3g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B1u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -beta-B2u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -beta-B3u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -multiplicity = 3.7570718 2S+1 = 4.0035343 -E1 = -73.91190492197364 Ecoul = 19.518721532331643 -cycle= 52 E= -54.393183389642 delta_E= 1.42e-14 |g|= 2.46e-12 |ddm|= 1.73e-12 - CPU time for cycle= 52 11.04 sec, wall time 1.85 sec -diis-norm(errvec)=3.48374e-12 -Linear dependence found in DIIS error vectors. -diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01] -alpha HOMO (B1u) = -0.570532215704615 LUMO (Ag) = 0.138978809548312 -alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] -beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] -alpha-Ag nocc = 2 HOMO = -1.16501425668627 LUMO = 0.138978809548312 - mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 - 1.29132757 2.38199042 2.38199042] -alpha-B1g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B2g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B3g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B1u nocc = 1 HOMO = -0.570532215704615 LUMO = 0.1556637015057 - mo_energy = [-0.57053222 0.1556637 1.03056747] -alpha-B2u nocc = 1 HOMO = -0.570532215704616 LUMO = 0.1556637015057 - mo_energy = [-0.57053222 0.1556637 1.03056747] -alpha-B3u nocc = 1 HOMO = -0.570532215704616 LUMO = 0.1556637015057 - mo_energy = [-0.57053222 0.1556637 1.03056747] -beta-Ag nocc = 2 HOMO = -0.730525027560572 LUMO = 0.164494619846957 - mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 - 1.41078679 2.56095567 2.56095567] -beta-B1g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B2g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B3g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B1u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -beta-B2u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -beta-B3u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -multiplicity = 3.7570718 2S+1 = 4.0035343 -E1 = -73.91190492197326 Ecoul = 19.518721532331234 -cycle= 53 E= -54.393183389642 delta_E= -2.13e-14 |g|= 2.1e-12 |ddm|= 1.47e-12 - CPU time for cycle= 53 11.22 sec, wall time 1.90 sec -diis-norm(errvec)=2.96723e-12 -Linear dependence found in DIIS error vectors. -diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01] -alpha HOMO (B1u) = -0.570532215704597 LUMO (Ag) = 0.138978809548288 -alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] -beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] -alpha-Ag nocc = 2 HOMO = -1.16501425668626 LUMO = 0.138978809548288 - mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 - 1.29132757 2.38199042 2.38199042] -alpha-B1g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B2g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B3g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B1u nocc = 1 HOMO = -0.570532215704597 LUMO = 0.155663701505698 - mo_energy = [-0.57053222 0.1556637 1.03056747] -alpha-B2u nocc = 1 HOMO = -0.570532215704597 LUMO = 0.155663701505698 - mo_energy = [-0.57053222 0.1556637 1.03056747] -alpha-B3u nocc = 1 HOMO = -0.570532215704597 LUMO = 0.155663701505698 - mo_energy = [-0.57053222 0.1556637 1.03056747] -beta-Ag nocc = 2 HOMO = -0.730525027560897 LUMO = 0.16449461984692 - mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 - 1.41078679 2.56095567 2.56095567] -beta-B1g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B2g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B3g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B1u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -beta-B2u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -beta-B3u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -multiplicity = 3.7570718 2S+1 = 4.0035343 -E1 = -73.91190492197293 Ecoul = 19.518721532330915 -cycle= 54 E= -54.393183389642 delta_E= 7.11e-15 |g|= 1.79e-12 |ddm|= 1.26e-12 - CPU time for cycle= 54 11.24 sec, wall time 1.82 sec -diis-norm(errvec)=2.52664e-12 -Linear dependence found in DIIS error vectors. -diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01] -alpha HOMO (B1u) = -0.570532215704581 LUMO (Ag) = 0.138978809548267 -alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] -beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] -alpha-Ag nocc = 2 HOMO = -1.16501425668625 LUMO = 0.138978809548267 - mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 - 1.29132757 2.38199042 2.38199042] -alpha-B1g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B2g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B3g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B1u nocc = 1 HOMO = -0.570532215704581 LUMO = 0.155663701505697 - mo_energy = [-0.57053222 0.1556637 1.03056747] -alpha-B2u nocc = 1 HOMO = -0.570532215704581 LUMO = 0.155663701505697 - mo_energy = [-0.57053222 0.1556637 1.03056747] -alpha-B3u nocc = 1 HOMO = -0.570532215704581 LUMO = 0.155663701505697 - mo_energy = [-0.57053222 0.1556637 1.03056747] -beta-Ag nocc = 2 HOMO = -0.730525027561173 LUMO = 0.164494619846887 - mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 - 1.41078679 2.56095567 2.56095567] -beta-B1g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B2g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B3g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B1u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -beta-B2u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -beta-B3u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -multiplicity = 3.7570718 2S+1 = 4.0035343 -E1 = -73.91190492197263 Ecoul = 19.51872153233063 -cycle= 55 E= -54.393183389642 delta_E= 1.42e-14 |g|= 1.52e-12 |ddm|= 1.07e-12 - CPU time for cycle= 55 11.21 sec, wall time 1.89 sec -diis-norm(errvec)=2.15311e-12 -Linear dependence found in DIIS error vectors. -diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01] -alpha HOMO (B1u) = -0.570532215704566 LUMO (Ag) = 0.138978809548251 -alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] -beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] -alpha-Ag nocc = 2 HOMO = -1.16501425668624 LUMO = 0.138978809548251 - mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 - 1.29132757 2.38199042 2.38199042] -alpha-B1g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B2g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B3g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B1u nocc = 1 HOMO = -0.570532215704566 LUMO = 0.155663701505696 - mo_energy = [-0.57053222 0.1556637 1.03056747] -alpha-B2u nocc = 1 HOMO = -0.570532215704566 LUMO = 0.155663701505696 - mo_energy = [-0.57053222 0.1556637 1.03056747] -alpha-B3u nocc = 1 HOMO = -0.570532215704567 LUMO = 0.155663701505696 - mo_energy = [-0.57053222 0.1556637 1.03056747] -beta-Ag nocc = 2 HOMO = -0.730525027561406 LUMO = 0.16449461984686 - mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 - 1.41078679 2.56095567 2.56095567] -beta-B1g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B2g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B3g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B1u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -beta-B2u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -beta-B3u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -multiplicity = 3.7570718 2S+1 = 4.0035343 -E1 = -73.9119049219724 Ecoul = 19.518721532330396 -cycle= 56 E= -54.393183389642 delta_E= 7.11e-15 |g|= 1.3e-12 |ddm|= 9.13e-13 - CPU time for cycle= 56 10.88 sec, wall time 1.80 sec -diis-norm(errvec)=1.83917e-12 -Linear dependence found in DIIS error vectors. -diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01] -alpha HOMO (B1u) = -0.570532215704554 LUMO (Ag) = 0.138978809548236 -alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] -beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] -alpha-Ag nocc = 2 HOMO = -1.16501425668624 LUMO = 0.138978809548236 - mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 - 1.29132757 2.38199042 2.38199042] -alpha-B1g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B2g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B3g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B1u nocc = 1 HOMO = -0.570532215704554 LUMO = 0.155663701505696 - mo_energy = [-0.57053222 0.1556637 1.03056747] -alpha-B2u nocc = 1 HOMO = -0.570532215704554 LUMO = 0.155663701505695 - mo_energy = [-0.57053222 0.1556637 1.03056747] -alpha-B3u nocc = 1 HOMO = -0.570532215704554 LUMO = 0.155663701505696 - mo_energy = [-0.57053222 0.1556637 1.03056747] -beta-Ag nocc = 2 HOMO = -0.730525027561604 LUMO = 0.164494619846838 - mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 - 1.41078679 2.56095567 2.56095567] -beta-B1g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B2g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B3g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B1u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -beta-B2u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -beta-B3u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -multiplicity = 3.7570718 2S+1 = 4.0035343 -E1 = -73.91190492197221 Ecoul = 19.518721532330183 -cycle= 57 E= -54.393183389642 delta_E= -2.84e-14 |g|= 1.1e-12 |ddm|= 7.78e-13 - CPU time for cycle= 57 10.38 sec, wall time 1.71 sec -diis-norm(errvec)=1.56066e-12 -Linear dependence found in DIIS error vectors. -diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01] -alpha HOMO (B1u) = -0.570532215704543 LUMO (Ag) = 0.138978809548224 -alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] -beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] -alpha-Ag nocc = 2 HOMO = -1.16501425668623 LUMO = 0.138978809548224 - mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 - 1.29132757 2.38199042 2.38199042] -alpha-B1g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B2g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B3g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B1u nocc = 1 HOMO = -0.570532215704543 LUMO = 0.155663701505695 - mo_energy = [-0.57053222 0.1556637 1.03056747] -alpha-B2u nocc = 1 HOMO = -0.570532215704543 LUMO = 0.155663701505695 - mo_energy = [-0.57053222 0.1556637 1.03056747] -alpha-B3u nocc = 1 HOMO = -0.570532215704543 LUMO = 0.155663701505695 - mo_energy = [-0.57053222 0.1556637 1.03056747] -beta-Ag nocc = 2 HOMO = -0.730525027561773 LUMO = 0.164494619846819 - mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 - 1.41078679 2.56095567 2.56095567] -beta-B1g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B2g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B3g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B1u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -beta-B2u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -beta-B3u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -multiplicity = 3.7570718 2S+1 = 4.0035343 -E1 = -73.91190492197202 Ecoul = 19.51872153233001 -cycle= 58 E= -54.393183389642 delta_E= 7.11e-15 |g|= 9.43e-13 |ddm|= 6.62e-13 - CPU time for cycle= 58 10.13 sec, wall time 1.70 sec -diis-norm(errvec)=1.33279e-12 -Linear dependence found in DIIS error vectors. -diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01] -alpha HOMO (B1u) = -0.570532215704533 LUMO (Ag) = 0.138978809548215 -alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] -beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] -alpha-Ag nocc = 2 HOMO = -1.16501425668623 LUMO = 0.138978809548215 - mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 - 1.29132757 2.38199042 2.38199042] -alpha-B1g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B2g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B3g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B1u nocc = 1 HOMO = -0.570532215704533 LUMO = 0.155663701505694 - mo_energy = [-0.57053222 0.1556637 1.03056747] -alpha-B2u nocc = 1 HOMO = -0.570532215704533 LUMO = 0.155663701505695 - mo_energy = [-0.57053222 0.1556637 1.03056747] -alpha-B3u nocc = 1 HOMO = -0.570532215704534 LUMO = 0.155663701505694 - mo_energy = [-0.57053222 0.1556637 1.03056747] -beta-Ag nocc = 2 HOMO = -0.730525027561917 LUMO = 0.164494619846802 - mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 - 1.41078679 2.56095567 2.56095567] -beta-B1g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B2g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B3g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B1u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -beta-B2u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -beta-B3u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -multiplicity = 3.7570718 2S+1 = 4.0035343 -E1 = -73.91190492197185 Ecoul = 19.51872153232987 -cycle= 59 E= -54.393183389642 delta_E= 3.55e-14 |g|= 8.03e-13 |ddm|= 5.64e-13 - CPU time for cycle= 59 10.53 sec, wall time 1.79 sec -diis-norm(errvec)=1.13518e-12 -Linear dependence found in DIIS error vectors. -diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01] -alpha HOMO (B2u) = -0.570532215704525 LUMO (Ag) = 0.138978809548206 -alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] -beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] -alpha-Ag nocc = 2 HOMO = -1.16501425668622 LUMO = 0.138978809548206 - mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 - 1.29132757 2.38199042 2.38199042] -alpha-B1g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B2g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B3g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B1u nocc = 1 HOMO = -0.570532215704525 LUMO = 0.155663701505694 - mo_energy = [-0.57053222 0.1556637 1.03056747] -alpha-B2u nocc = 1 HOMO = -0.570532215704525 LUMO = 0.155663701505694 - mo_energy = [-0.57053222 0.1556637 1.03056747] -alpha-B3u nocc = 1 HOMO = -0.570532215704525 LUMO = 0.155663701505694 - mo_energy = [-0.57053222 0.1556637 1.03056747] -beta-Ag nocc = 2 HOMO = -0.730525027562038 LUMO = 0.164494619846789 - mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 - 1.41078679 2.56095567 2.56095567] -beta-B1g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B2g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B3g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B1u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -beta-B2u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -beta-B3u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -multiplicity = 3.7570718 2S+1 = 4.0035343 -E1 = -73.9119049219718 Ecoul = 19.518721532329756 -cycle= 60 E= -54.393183389642 delta_E= -5.68e-14 |g|= 6.84e-13 |ddm|= 4.82e-13 - CPU time for cycle= 60 10.57 sec, wall time 1.71 sec -diis-norm(errvec)=9.68081e-13 -Linear dependence found in DIIS error vectors. -diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01] -alpha HOMO (B1u) = -0.570532215704518 LUMO (Ag) = 0.1389788095482 -alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] -beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] -alpha-Ag nocc = 2 HOMO = -1.16501425668622 LUMO = 0.1389788095482 - mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 - 1.29132757 2.38199042 2.38199042] -alpha-B1g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B2g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B3g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B1u nocc = 1 HOMO = -0.570532215704518 LUMO = 0.155663701505694 - mo_energy = [-0.57053222 0.1556637 1.03056747] -alpha-B2u nocc = 1 HOMO = -0.570532215704518 LUMO = 0.155663701505694 - mo_energy = [-0.57053222 0.1556637 1.03056747] -alpha-B3u nocc = 1 HOMO = -0.570532215704518 LUMO = 0.155663701505694 - mo_energy = [-0.57053222 0.1556637 1.03056747] -beta-Ag nocc = 2 HOMO = -0.730525027562141 LUMO = 0.164494619846777 - mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 - 1.41078679 2.56095567 2.56095567] -beta-B1g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B2g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B3g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B1u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -beta-B2u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -beta-B3u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -multiplicity = 3.7570718 2S+1 = 4.0035343 -E1 = -73.91190492197165 Ecoul = 19.518721532329643 -cycle= 61 E= -54.393183389642 delta_E= 2.84e-14 |g|= 5.84e-13 |ddm|= 4.08e-13 - CPU time for cycle= 61 11.25 sec, wall time 1.89 sec -diis-norm(errvec)=8.26611e-13 -Linear dependence found in DIIS error vectors. -diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01] -alpha HOMO (B1u) = -0.570532215704511 LUMO (Ag) = 0.138978809548194 -alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] -beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] -alpha-Ag nocc = 2 HOMO = -1.16501425668621 LUMO = 0.138978809548194 - mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 - 1.29132757 2.38199042 2.38199042] -alpha-B1g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B2g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B3g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B1u nocc = 1 HOMO = -0.570532215704511 LUMO = 0.155663701505694 - mo_energy = [-0.57053222 0.1556637 1.03056747] -alpha-B2u nocc = 1 HOMO = -0.570532215704511 LUMO = 0.155663701505694 - mo_energy = [-0.57053222 0.1556637 1.03056747] -alpha-B3u nocc = 1 HOMO = -0.570532215704512 LUMO = 0.155663701505694 - mo_energy = [-0.57053222 0.1556637 1.03056747] -beta-Ag nocc = 2 HOMO = -0.730525027562229 LUMO = 0.164494619846767 - mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 - 1.41078679 2.56095567 2.56095567] -beta-B1g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B2g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B3g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B1u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -beta-B2u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -beta-B3u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -multiplicity = 3.7570718 2S+1 = 4.0035343 -E1 = -73.91190492197157 Ecoul = 19.518721532329558 -cycle= 62 E= -54.393183389642 delta_E= 0 |g|= 4.95e-13 |ddm|= 3.52e-13 - CPU time for cycle= 62 10.83 sec, wall time 1.80 sec -diis-norm(errvec)=7.00734e-13 -Linear dependence found in DIIS error vectors. -diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01] -alpha HOMO (B2u) = -0.570532215704506 LUMO (Ag) = 0.13897880954819 -alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] -beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] -alpha-Ag nocc = 2 HOMO = -1.16501425668621 LUMO = 0.13897880954819 - mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 - 1.29132757 2.38199042 2.38199042] -alpha-B1g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B2g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B3g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B1u nocc = 1 HOMO = -0.570532215704506 LUMO = 0.155663701505694 - mo_energy = [-0.57053222 0.1556637 1.03056747] -alpha-B2u nocc = 1 HOMO = -0.570532215704506 LUMO = 0.155663701505694 - mo_energy = [-0.57053222 0.1556637 1.03056747] -alpha-B3u nocc = 1 HOMO = -0.570532215704506 LUMO = 0.155663701505694 - mo_energy = [-0.57053222 0.1556637 1.03056747] -beta-Ag nocc = 2 HOMO = -0.730525027562304 LUMO = 0.164494619846758 - mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 - 1.41078679 2.56095567 2.56095567] -beta-B1g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B2g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B3g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B1u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -beta-B2u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -beta-B3u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -multiplicity = 3.7570718 2S+1 = 4.0035343 -E1 = -73.91190492197148 Ecoul = 19.518721532329472 -cycle= 63 E= -54.393183389642 delta_E= 0 |g|= 4.2e-13 |ddm|= 2.99e-13 - CPU time for cycle= 63 10.55 sec, wall time 1.80 sec -diis-norm(errvec)=5.94974e-13 -Linear dependence found in DIIS error vectors. -diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01] -alpha HOMO (B2u) = -0.570532215704501 LUMO (Ag) = 0.138978809548185 -alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] -beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] -alpha-Ag nocc = 2 HOMO = -1.16501425668621 LUMO = 0.138978809548185 - mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 - 1.29132757 2.38199042 2.38199042] -alpha-B1g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B2g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B3g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B1u nocc = 1 HOMO = -0.570532215704502 LUMO = 0.155663701505694 - mo_energy = [-0.57053222 0.1556637 1.03056747] -alpha-B2u nocc = 1 HOMO = -0.570532215704501 LUMO = 0.155663701505694 - mo_energy = [-0.57053222 0.1556637 1.03056747] -alpha-B3u nocc = 1 HOMO = -0.570532215704501 LUMO = 0.155663701505694 - mo_energy = [-0.57053222 0.1556637 1.03056747] -beta-Ag nocc = 2 HOMO = -0.730525027562368 LUMO = 0.164494619846751 - mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 - 1.41078679 2.56095567 2.56095567] -beta-B1g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B2g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B3g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B1u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -beta-B2u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -beta-B3u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -multiplicity = 3.7570718 2S+1 = 4.0035343 -E1 = -73.91190492197141 Ecoul = 19.51872153232941 -cycle= 64 E= -54.393183389642 delta_E= 7.11e-15 |g|= 3.58e-13 |ddm|= 2.5e-13 - CPU time for cycle= 64 10.73 sec, wall time 1.80 sec -diis-norm(errvec)=5.0628e-13 -Linear dependence found in DIIS error vectors. -diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01] -alpha HOMO (B2u) = -0.570532215704497 LUMO (Ag) = 0.138978809548182 -alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] -beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] -alpha-Ag nocc = 2 HOMO = -1.1650142566862 LUMO = 0.138978809548182 - mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 - 1.29132757 2.38199042 2.38199042] -alpha-B1g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B2g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B3g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B1u nocc = 1 HOMO = -0.570532215704498 LUMO = 0.155663701505694 - mo_energy = [-0.57053222 0.1556637 1.03056747] -alpha-B2u nocc = 1 HOMO = -0.570532215704497 LUMO = 0.155663701505694 - mo_energy = [-0.57053222 0.1556637 1.03056747] -alpha-B3u nocc = 1 HOMO = -0.570532215704498 LUMO = 0.155663701505694 - mo_energy = [-0.57053222 0.1556637 1.03056747] -beta-Ag nocc = 2 HOMO = -0.730525027562421 LUMO = 0.164494619846745 - mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 - 1.41078679 2.56095567 2.56095567] -beta-B1g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B2g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B3g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B1u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -beta-B2u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -beta-B3u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -multiplicity = 3.7570718 2S+1 = 4.0035343 -E1 = -73.91190492197134 Ecoul = 19.51872153232935 -cycle= 65 E= -54.393183389642 delta_E= 1.42e-14 |g|= 3.09e-13 |ddm|= 2.13e-13 - CPU time for cycle= 65 10.83 sec, wall time 1.81 sec -diis-norm(errvec)=4.36355e-13 -Linear dependence found in DIIS error vectors. -diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01] -alpha HOMO (B2u) = -0.570532215704494 LUMO (Ag) = 0.138978809548179 -alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] -beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] -alpha-Ag nocc = 2 HOMO = -1.1650142566862 LUMO = 0.138978809548179 - mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 - 1.29132757 2.38199042 2.38199042] -alpha-B1g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B2g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B3g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B1u nocc = 1 HOMO = -0.570532215704495 LUMO = 0.155663701505694 - mo_energy = [-0.57053222 0.1556637 1.03056747] -alpha-B2u nocc = 1 HOMO = -0.570532215704494 LUMO = 0.155663701505694 - mo_energy = [-0.57053222 0.1556637 1.03056747] -alpha-B3u nocc = 1 HOMO = -0.570532215704494 LUMO = 0.155663701505694 - mo_energy = [-0.57053222 0.1556637 1.03056747] -beta-Ag nocc = 2 HOMO = -0.730525027562468 LUMO = 0.16449461984674 - mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 - 1.41078679 2.56095567 2.56095567] -beta-B1g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B2g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B3g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B1u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -beta-B2u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -beta-B3u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -multiplicity = 3.7570718 2S+1 = 4.0035343 -E1 = -73.91190492197133 Ecoul = 19.51872153232932 -cycle= 66 E= -54.393183389642 delta_E= -1.42e-14 |g|= 2.63e-13 |ddm|= 1.87e-13 - CPU time for cycle= 66 10.71 sec, wall time 1.79 sec -diis-norm(errvec)=3.73934e-13 -Linear dependence found in DIIS error vectors. -diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01] -alpha HOMO (B2u) = -0.570532215704491 LUMO (Ag) = 0.138978809548177 -alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] -beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] -alpha-Ag nocc = 2 HOMO = -1.1650142566862 LUMO = 0.138978809548177 - mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 - 1.29132757 2.38199042 2.38199042] -alpha-B1g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B2g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B3g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B1u nocc = 1 HOMO = -0.570532215704492 LUMO = 0.155663701505694 - mo_energy = [-0.57053222 0.1556637 1.03056747] -alpha-B2u nocc = 1 HOMO = -0.570532215704491 LUMO = 0.155663701505694 - mo_energy = [-0.57053222 0.1556637 1.03056747] -alpha-B3u nocc = 1 HOMO = -0.570532215704491 LUMO = 0.155663701505694 - mo_energy = [-0.57053222 0.1556637 1.03056747] -beta-Ag nocc = 2 HOMO = -0.730525027562506 LUMO = 0.164494619846735 - mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 - 1.41078679 2.56095567 2.56095567] -beta-B1g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B2g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B3g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B1u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -beta-B2u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -beta-B3u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -multiplicity = 3.7570718 2S+1 = 4.0035343 -E1 = -73.9119049219713 Ecoul = 19.518721532329273 -cycle= 67 E= -54.393183389642 delta_E= -2.13e-14 |g|= 2.24e-13 |ddm|= 1.59e-13 - CPU time for cycle= 67 10.46 sec, wall time 1.71 sec -diis-norm(errvec)=3.17072e-13 -Linear dependence found in DIIS error vectors. -diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01] -alpha HOMO (B2u) = -0.570532215704488 LUMO (Ag) = 0.138978809548175 -alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] -beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] -alpha-Ag nocc = 2 HOMO = -1.1650142566862 LUMO = 0.138978809548175 - mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 - 1.29132757 2.38199042 2.38199042] -alpha-B1g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B2g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B3g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B1u nocc = 1 HOMO = -0.570532215704489 LUMO = 0.155663701505694 - mo_energy = [-0.57053222 0.1556637 1.03056747] -alpha-B2u nocc = 1 HOMO = -0.570532215704488 LUMO = 0.155663701505694 - mo_energy = [-0.57053222 0.1556637 1.03056747] -alpha-B3u nocc = 1 HOMO = -0.570532215704488 LUMO = 0.155663701505694 - mo_energy = [-0.57053222 0.1556637 1.03056747] -beta-Ag nocc = 2 HOMO = -0.730525027562539 LUMO = 0.164494619846732 - mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 - 1.41078679 2.56095567 2.56095567] -beta-B1g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B2g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B3g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B1u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -beta-B2u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -beta-B3u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -multiplicity = 3.7570718 2S+1 = 4.0035343 -E1 = -73.91190492197124 Ecoul = 19.518721532329234 -cycle= 68 E= -54.393183389642 delta_E= 2.13e-14 |g|= 1.86e-13 |ddm|= 1.34e-13 - CPU time for cycle= 68 10.56 sec, wall time 1.79 sec -diis-norm(errvec)=2.63705e-13 -Linear dependence found in DIIS error vectors. -diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01] -alpha HOMO (B2u) = -0.570532215704486 LUMO (Ag) = 0.138978809548172 -alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] -beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] -alpha-Ag nocc = 2 HOMO = -1.1650142566862 LUMO = 0.138978809548172 - mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 - 1.29132757 2.38199042 2.38199042] -alpha-B1g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B2g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B3g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B1u nocc = 1 HOMO = -0.570532215704487 LUMO = 0.155663701505694 - mo_energy = [-0.57053222 0.1556637 1.03056747] -alpha-B2u nocc = 1 HOMO = -0.570532215704486 LUMO = 0.155663701505694 - mo_energy = [-0.57053222 0.1556637 1.03056747] -alpha-B3u nocc = 1 HOMO = -0.570532215704487 LUMO = 0.155663701505694 - mo_energy = [-0.57053222 0.1556637 1.03056747] -beta-Ag nocc = 2 HOMO = -0.730525027562568 LUMO = 0.164494619846728 - mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 - 1.41078679 2.56095567 2.56095567] -beta-B1g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B2g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B3g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B1u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -beta-B2u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -beta-B3u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -multiplicity = 3.7570718 2S+1 = 4.0035343 -E1 = -73.9119049219712 Ecoul = 19.518721532329213 -cycle= 69 E= -54.393183389642 delta_E= 1.42e-14 |g|= 1.61e-13 |ddm|= 1.13e-13 - CPU time for cycle= 69 10.25 sec, wall time 1.70 sec -diis-norm(errvec)=2.27625e-13 -Linear dependence found in DIIS error vectors. -diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01] -alpha HOMO (B2u) = -0.570532215704485 LUMO (Ag) = 0.138978809548171 -alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] -beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] -alpha-Ag nocc = 2 HOMO = -1.1650142566862 LUMO = 0.138978809548171 - mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 - 1.29132757 2.38199042 2.38199042] -alpha-B1g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B2g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B3g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B1u nocc = 1 HOMO = -0.570532215704485 LUMO = 0.155663701505694 - mo_energy = [-0.57053222 0.1556637 1.03056747] -alpha-B2u nocc = 1 HOMO = -0.570532215704485 LUMO = 0.155663701505694 - mo_energy = [-0.57053222 0.1556637 1.03056747] -alpha-B3u nocc = 1 HOMO = -0.570532215704485 LUMO = 0.155663701505694 - mo_energy = [-0.57053222 0.1556637 1.03056747] -beta-Ag nocc = 2 HOMO = -0.730525027562592 LUMO = 0.164494619846726 - mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 - 1.41078679 2.56095567 2.56095567] -beta-B1g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B2g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B3g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B1u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -beta-B2u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -beta-B3u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -multiplicity = 3.7570718 2S+1 = 4.0035343 -E1 = -73.91190492197119 Ecoul = 19.518721532329188 -cycle= 70 E= -54.393183389642 delta_E= -7.11e-15 |g|= 1.37e-13 |ddm|= 9.38e-14 - CPU time for cycle= 70 11.13 sec, wall time 1.81 sec -diis-norm(errvec)=1.93577e-13 -Linear dependence found in DIIS error vectors. -diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01] -alpha HOMO (B3u) = -0.570532215704483 LUMO (Ag) = 0.138978809548169 -alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] -beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] -alpha-Ag nocc = 2 HOMO = -1.16501425668619 LUMO = 0.138978809548169 - mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 - 1.29132757 2.38199042 2.38199042] -alpha-B1g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B2g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B3g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B1u nocc = 1 HOMO = -0.570532215704484 LUMO = 0.155663701505694 - mo_energy = [-0.57053222 0.1556637 1.03056747] -alpha-B2u nocc = 1 HOMO = -0.570532215704483 LUMO = 0.155663701505694 - mo_energy = [-0.57053222 0.1556637 1.03056747] -alpha-B3u nocc = 1 HOMO = -0.570532215704483 LUMO = 0.155663701505694 - mo_energy = [-0.57053222 0.1556637 1.03056747] -beta-Ag nocc = 2 HOMO = -0.730525027562612 LUMO = 0.164494619846723 - mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 - 1.41078679 2.56095567 2.56095567] -beta-B1g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B2g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B3g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B1u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -beta-B2u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -beta-B3u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -multiplicity = 3.7570718 2S+1 = 4.0035343 -E1 = -73.91190492197117 Ecoul = 19.518721532329174 -cycle= 71 E= -54.393183389642 delta_E= 0 |g|= 1.18e-13 |ddm|= 8.57e-14 - CPU time for cycle= 71 11.00 sec, wall time 1.89 sec -diis-norm(errvec)=1.67007e-13 -Linear dependence found in DIIS error vectors. -diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01] -alpha HOMO (B1u) = -0.570532215704482 LUMO (Ag) = 0.138978809548168 -alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] -beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] -alpha-Ag nocc = 2 HOMO = -1.16501425668619 LUMO = 0.138978809548168 - mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 - 1.29132757 2.38199042 2.38199042] -alpha-B1g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B2g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B3g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B1u nocc = 1 HOMO = -0.570532215704482 LUMO = 0.155663701505694 - mo_energy = [-0.57053222 0.1556637 1.03056747] -alpha-B2u nocc = 1 HOMO = -0.570532215704482 LUMO = 0.155663701505694 - mo_energy = [-0.57053222 0.1556637 1.03056747] -alpha-B3u nocc = 1 HOMO = -0.570532215704482 LUMO = 0.155663701505693 - mo_energy = [-0.57053222 0.1556637 1.03056747] -beta-Ag nocc = 2 HOMO = -0.730525027562629 LUMO = 0.164494619846721 - mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 - 1.41078679 2.56095567 2.56095567] -beta-B1g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B2g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B3g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B1u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -beta-B2u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -beta-B3u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -multiplicity = 3.7570718 2S+1 = 4.0035343 -E1 = -73.91190492197117 Ecoul = 19.518721532329153 -cycle= 72 E= -54.393183389642 delta_E= -2.13e-14 |g|= 1.03e-13 |ddm|= 6.94e-14 - CPU time for cycle= 72 10.83 sec, wall time 1.81 sec -diis-norm(errvec)=1.4534e-13 -Linear dependence found in DIIS error vectors. -diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01] -alpha HOMO (B3u) = -0.570532215704481 LUMO (Ag) = 0.138978809548167 -alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] -beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] -alpha-Ag nocc = 2 HOMO = -1.16501425668619 LUMO = 0.138978809548167 - mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 - 1.29132757 2.38199042 2.38199042] -alpha-B1g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B2g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B3g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B1u nocc = 1 HOMO = -0.570532215704481 LUMO = 0.155663701505694 - mo_energy = [-0.57053222 0.1556637 1.03056747] -alpha-B2u nocc = 1 HOMO = -0.570532215704481 LUMO = 0.155663701505694 - mo_energy = [-0.57053222 0.1556637 1.03056747] -alpha-B3u nocc = 1 HOMO = -0.570532215704481 LUMO = 0.155663701505694 - mo_energy = [-0.57053222 0.1556637 1.03056747] -beta-Ag nocc = 2 HOMO = -0.730525027562645 LUMO = 0.164494619846719 - mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 - 1.41078679 2.56095567 2.56095567] -beta-B1g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B2g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B3g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B1u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -beta-B2u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -beta-B3u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -multiplicity = 3.7570718 2S+1 = 4.0035343 -E1 = -73.91190492197111 Ecoul = 19.518721532329128 -cycle= 73 E= -54.393183389642 delta_E= 2.84e-14 |g|= 8.45e-14 |ddm|= 6.67e-14 - CPU time for cycle= 73 11.03 sec, wall time 1.79 sec -diis-norm(errvec)=1.19566e-13 -Linear dependence found in DIIS error vectors. -diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01] -alpha HOMO (B3u) = -0.570532215704479 LUMO (Ag) = 0.138978809548167 -alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] -beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] -alpha-Ag nocc = 2 HOMO = -1.16501425668619 LUMO = 0.138978809548167 - mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 - 1.29132757 2.38199042 2.38199042] -alpha-B1g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B2g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B3g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B1u nocc = 1 HOMO = -0.57053221570448 LUMO = 0.155663701505694 - mo_energy = [-0.57053222 0.1556637 1.03056747] -alpha-B2u nocc = 1 HOMO = -0.57053221570448 LUMO = 0.155663701505694 - mo_energy = [-0.57053222 0.1556637 1.03056747] -alpha-B3u nocc = 1 HOMO = -0.570532215704479 LUMO = 0.155663701505694 - mo_energy = [-0.57053222 0.1556637 1.03056747] -beta-Ag nocc = 2 HOMO = -0.730525027562657 LUMO = 0.164494619846718 - mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 - 1.41078679 2.56095567 2.56095567] -beta-B1g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B2g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B3g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B1u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -beta-B2u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -beta-B3u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -multiplicity = 3.7570718 2S+1 = 4.0035343 -E1 = -73.91190492197111 Ecoul = 19.518721532329113 -cycle= 74 E= -54.393183389642 delta_E= -1.42e-14 |g|= 7.26e-14 |ddm|= 4.53e-14 - CPU time for cycle= 74 10.64 sec, wall time 1.80 sec -diis-norm(errvec)=1.04013e-13 -Linear dependence found in DIIS error vectors. -diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01] -alpha HOMO (B3u) = -0.570532215704479 LUMO (Ag) = 0.138978809548166 -alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] -beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] -alpha-Ag nocc = 2 HOMO = -1.16501425668619 LUMO = 0.138978809548166 - mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 - 1.29132757 2.38199042 2.38199042] -alpha-B1g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B2g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B3g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B1u nocc = 1 HOMO = -0.570532215704479 LUMO = 0.155663701505694 - mo_energy = [-0.57053222 0.1556637 1.03056747] -alpha-B2u nocc = 1 HOMO = -0.570532215704479 LUMO = 0.155663701505694 - mo_energy = [-0.57053222 0.1556637 1.03056747] -alpha-B3u nocc = 1 HOMO = -0.570532215704479 LUMO = 0.155663701505694 - mo_energy = [-0.57053222 0.1556637 1.03056747] -beta-Ag nocc = 2 HOMO = -0.730525027562668 LUMO = 0.164494619846716 - mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 - 1.41078679 2.56095567 2.56095567] -beta-B1g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B2g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B3g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B1u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -beta-B2u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -beta-B3u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -multiplicity = 3.7570718 2S+1 = 4.0035343 -E1 = -73.91190492197111 Ecoul = 19.518721532329117 -cycle= 75 E= -54.393183389642 delta_E= 7.11e-15 |g|= 5.8e-14 |ddm|= 4.44e-14 - CPU time for cycle= 75 10.57 sec, wall time 1.72 sec -diis-norm(errvec)=8.27349e-14 -Linear dependence found in DIIS error vectors. -diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01] -alpha HOMO (B3u) = -0.570532215704478 LUMO (Ag) = 0.138978809548166 -alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] -beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] -alpha-Ag nocc = 2 HOMO = -1.16501425668619 LUMO = 0.138978809548166 - mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 - 1.29132757 2.38199042 2.38199042] -alpha-B1g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B2g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B3g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B1u nocc = 1 HOMO = -0.570532215704479 LUMO = 0.155663701505693 - mo_energy = [-0.57053222 0.1556637 1.03056747] -alpha-B2u nocc = 1 HOMO = -0.570532215704478 LUMO = 0.155663701505694 - mo_energy = [-0.57053222 0.1556637 1.03056747] -alpha-B3u nocc = 1 HOMO = -0.570532215704478 LUMO = 0.155663701505694 - mo_energy = [-0.57053222 0.1556637 1.03056747] -beta-Ag nocc = 2 HOMO = -0.730525027562678 LUMO = 0.164494619846715 - mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 - 1.41078679 2.56095567 2.56095567] -beta-B1g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B2g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B3g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B1u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -beta-B2u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -beta-B3u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -multiplicity = 3.7570718 2S+1 = 4.0035343 -E1 = -73.91190492197111 Ecoul = 19.5187215323291 -cycle= 76 E= -54.393183389642 delta_E= -2.13e-14 |g|= 5.12e-14 |ddm|= 3.36e-14 - CPU time for cycle= 76 11.09 sec, wall time 1.89 sec -diis-norm(errvec)=7.23075e-14 -Linear dependence found in DIIS error vectors. -diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01] -alpha HOMO (B3u) = -0.570532215704478 LUMO (Ag) = 0.138978809548165 -alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] -beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] -alpha-Ag nocc = 2 HOMO = -1.16501425668619 LUMO = 0.138978809548165 - mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 - 1.29132757 2.38199042 2.38199042] -alpha-B1g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B2g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B3g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B1u nocc = 1 HOMO = -0.570532215704478 LUMO = 0.155663701505694 - mo_energy = [-0.57053222 0.1556637 1.03056747] -alpha-B2u nocc = 1 HOMO = -0.570532215704478 LUMO = 0.155663701505693 - mo_energy = [-0.57053222 0.1556637 1.03056747] -alpha-B3u nocc = 1 HOMO = -0.570532215704478 LUMO = 0.155663701505694 - mo_energy = [-0.57053222 0.1556637 1.03056747] -beta-Ag nocc = 2 HOMO = -0.730525027562685 LUMO = 0.164494619846714 - mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 - 1.41078679 2.56095567 2.56095567] -beta-B1g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B2g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B3g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B1u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -beta-B2u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -beta-B3u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -multiplicity = 3.7570718 2S+1 = 4.0035343 -E1 = -73.91190492197109 Ecoul = 19.518721532329096 -cycle= 77 E= -54.393183389642 delta_E= 2.84e-14 |g|= 4.36e-14 |ddm|= 3.03e-14 - CPU time for cycle= 77 11.27 sec, wall time 1.90 sec -diis-norm(errvec)=6.1953e-14 -Linear dependence found in DIIS error vectors. -diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01] -alpha HOMO (B3u) = -0.570532215704477 LUMO (Ag) = 0.138978809548165 -alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] -beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] -alpha-Ag nocc = 2 HOMO = -1.16501425668619 LUMO = 0.138978809548165 - mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 - 1.29132757 2.38199042 2.38199042] -alpha-B1g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B2g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B3g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B1u nocc = 1 HOMO = -0.570532215704477 LUMO = 0.155663701505694 - mo_energy = [-0.57053222 0.1556637 1.03056747] -alpha-B2u nocc = 1 HOMO = -0.570532215704477 LUMO = 0.155663701505694 - mo_energy = [-0.57053222 0.1556637 1.03056747] -alpha-B3u nocc = 1 HOMO = -0.570532215704477 LUMO = 0.155663701505694 - mo_energy = [-0.57053222 0.1556637 1.03056747] -beta-Ag nocc = 2 HOMO = -0.730525027562691 LUMO = 0.164494619846713 - mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 - 1.41078679 2.56095567 2.56095567] -beta-B1g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B2g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B3g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B1u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -beta-B2u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -beta-B3u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -multiplicity = 3.7570718 2S+1 = 4.0035343 -E1 = -73.91190492197104 Ecoul = 19.51872153232907 -cycle= 78 E= -54.393183389642 delta_E= 1.42e-14 |g|= 3.52e-14 |ddm|= 2.3e-14 - CPU time for cycle= 78 11.10 sec, wall time 1.81 sec -diis-norm(errvec)=5.04209e-14 -Linear dependence found in DIIS error vectors. -diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01] -alpha HOMO (B3u) = -0.570532215704476 LUMO (Ag) = 0.138978809548165 -alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] -beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] -alpha-Ag nocc = 2 HOMO = -1.16501425668619 LUMO = 0.138978809548165 - mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 - 1.29132757 2.38199042 2.38199042] -alpha-B1g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B2g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B3g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B1u nocc = 1 HOMO = -0.570532215704477 LUMO = 0.155663701505694 - mo_energy = [-0.57053222 0.1556637 1.03056747] -alpha-B2u nocc = 1 HOMO = -0.570532215704477 LUMO = 0.155663701505694 - mo_energy = [-0.57053222 0.1556637 1.03056747] -alpha-B3u nocc = 1 HOMO = -0.570532215704476 LUMO = 0.155663701505694 - mo_energy = [-0.57053222 0.1556637 1.03056747] -beta-Ag nocc = 2 HOMO = -0.730525027562698 LUMO = 0.164494619846713 - mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 - 1.41078679 2.56095567 2.56095567] -beta-B1g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B2g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B3g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B1u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -beta-B2u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -beta-B3u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -multiplicity = 3.7570718 2S+1 = 4.0035343 -E1 = -73.91190492197106 Ecoul = 19.518721532329078 -cycle= 79 E= -54.393183389642 delta_E= 0 |g|= 3.14e-14 |ddm|= 2.31e-14 - CPU time for cycle= 79 10.87 sec, wall time 1.80 sec -diis-norm(errvec)=4.34726e-14 -Linear dependence found in DIIS error vectors. -diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01] -alpha HOMO (B3u) = -0.570532215704476 LUMO (Ag) = 0.138978809548164 -alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] -beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] -alpha-Ag nocc = 2 HOMO = -1.16501425668619 LUMO = 0.138978809548164 - mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 - 1.29132757 2.38199042 2.38199042] -alpha-B1g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B2g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B3g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B1u nocc = 1 HOMO = -0.570532215704477 LUMO = 0.155663701505694 - mo_energy = [-0.57053222 0.1556637 1.03056747] -alpha-B2u nocc = 1 HOMO = -0.570532215704476 LUMO = 0.155663701505694 - mo_energy = [-0.57053222 0.1556637 1.03056747] -alpha-B3u nocc = 1 HOMO = -0.570532215704476 LUMO = 0.155663701505694 - mo_energy = [-0.57053222 0.1556637 1.03056747] -beta-Ag nocc = 2 HOMO = -0.730525027562702 LUMO = 0.164494619846713 - mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 - 1.41078679 2.56095567 2.56095567] -beta-B1g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B2g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B3g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B1u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -beta-B2u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -beta-B3u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -multiplicity = 3.7570718 2S+1 = 4.0035343 -E1 = -73.91190492197106 Ecoul = 19.51872153232906 -cycle= 80 E= -54.393183389642 delta_E= -2.13e-14 |g|= 3.01e-14 |ddm|= 1.68e-14 - CPU time for cycle= 80 10.74 sec, wall time 1.80 sec -diis-norm(errvec)=4.0627e-14 -Linear dependence found in DIIS error vectors. -diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01] -alpha HOMO (B3u) = -0.570532215704476 LUMO (Ag) = 0.138978809548164 -alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] -beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] -alpha-Ag nocc = 2 HOMO = -1.16501425668619 LUMO = 0.138978809548164 - mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 - 1.29132757 2.38199042 2.38199042] -alpha-B1g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B2g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B3g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B1u nocc = 1 HOMO = -0.570532215704476 LUMO = 0.155663701505694 - mo_energy = [-0.57053222 0.1556637 1.03056747] -alpha-B2u nocc = 1 HOMO = -0.570532215704476 LUMO = 0.155663701505694 - mo_energy = [-0.57053222 0.1556637 1.03056747] -alpha-B3u nocc = 1 HOMO = -0.570532215704476 LUMO = 0.155663701505694 - mo_energy = [-0.57053222 0.1556637 1.03056747] -beta-Ag nocc = 2 HOMO = -0.730525027562706 LUMO = 0.164494619846712 - mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 - 1.41078679 2.56095567 2.56095567] -beta-B1g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B2g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B3g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B1u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -beta-B2u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -beta-B3u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -multiplicity = 3.7570718 2S+1 = 4.0035343 -E1 = -73.9119049219711 Ecoul = 19.518721532329074 -cycle= 81 E= -54.393183389642 delta_E= -2.84e-14 |g|= 2.67e-14 |ddm|= 1.55e-14 - CPU time for cycle= 81 11.07 sec, wall time 2.01 sec -diis-norm(errvec)=3.57452e-14 -Linear dependence found in DIIS error vectors. -diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01] -alpha HOMO (B3u) = -0.570532215704476 LUMO (Ag) = 0.138978809548165 -alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] -beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] -alpha-Ag nocc = 2 HOMO = -1.16501425668619 LUMO = 0.138978809548165 - mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 - 1.29132757 2.38199042 2.38199042] -alpha-B1g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B2g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B3g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B1u nocc = 1 HOMO = -0.570532215704476 LUMO = 0.155663701505694 - mo_energy = [-0.57053222 0.1556637 1.03056747] -alpha-B2u nocc = 1 HOMO = -0.570532215704476 LUMO = 0.155663701505694 - mo_energy = [-0.57053222 0.1556637 1.03056747] -alpha-B3u nocc = 1 HOMO = -0.570532215704476 LUMO = 0.155663701505694 - mo_energy = [-0.57053222 0.1556637 1.03056747] -beta-Ag nocc = 2 HOMO = -0.730525027562709 LUMO = 0.164494619846712 - mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 - 1.41078679 2.56095567 2.56095567] -beta-B1g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B2g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B3g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B1u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -beta-B2u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -beta-B3u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -multiplicity = 3.7570718 2S+1 = 4.0035343 -E1 = -73.91190492197107 Ecoul = 19.51872153232906 -cycle= 82 E= -54.393183389642 delta_E= 1.42e-14 |g|= 2.03e-14 |ddm|= 1.21e-14 - CPU time for cycle= 82 11.01 sec, wall time 1.78 sec -diis-norm(errvec)=3.01777e-14 -Linear dependence found in DIIS error vectors. -diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01] -alpha HOMO (B3u) = -0.570532215704475 LUMO (Ag) = 0.138978809548164 -alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] -beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] -alpha-Ag nocc = 2 HOMO = -1.16501425668619 LUMO = 0.138978809548164 - mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 - 1.29132757 2.38199042 2.38199042] -alpha-B1g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B2g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B3g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B1u nocc = 1 HOMO = -0.570532215704476 LUMO = 0.155663701505694 - mo_energy = [-0.57053222 0.1556637 1.03056747] -alpha-B2u nocc = 1 HOMO = -0.570532215704476 LUMO = 0.155663701505694 - mo_energy = [-0.57053222 0.1556637 1.03056747] -alpha-B3u nocc = 1 HOMO = -0.570532215704475 LUMO = 0.155663701505694 - mo_energy = [-0.57053222 0.1556637 1.03056747] -beta-Ag nocc = 2 HOMO = -0.730525027562712 LUMO = 0.164494619846712 - mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 - 1.41078679 2.56095567 2.56095567] -beta-B1g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B2g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B3g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B1u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -beta-B2u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -beta-B3u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -multiplicity = 3.7570718 2S+1 = 4.0035343 -E1 = -73.91190492197109 Ecoul = 19.518721532329067 -cycle= 83 E= -54.393183389642 delta_E= -7.11e-15 |g|= 1.67e-14 |ddm|= 1.03e-14 - CPU time for cycle= 83 10.78 sec, wall time 1.80 sec -diis-norm(errvec)=2.50196e-14 -Linear dependence found in DIIS error vectors. -diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01] -alpha HOMO (B3u) = -0.570532215704475 LUMO (Ag) = 0.138978809548163 -alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] -beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] -alpha-Ag nocc = 2 HOMO = -1.16501425668619 LUMO = 0.138978809548163 - mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 - 1.29132757 2.38199042 2.38199042] -alpha-B1g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B2g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B3g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B1u nocc = 1 HOMO = -0.570532215704475 LUMO = 0.155663701505694 - mo_energy = [-0.57053222 0.1556637 1.03056747] -alpha-B2u nocc = 1 HOMO = -0.570532215704476 LUMO = 0.155663701505694 - mo_energy = [-0.57053222 0.1556637 1.03056747] -alpha-B3u nocc = 1 HOMO = -0.570532215704475 LUMO = 0.155663701505694 - mo_energy = [-0.57053222 0.1556637 1.03056747] -beta-Ag nocc = 2 HOMO = -0.730525027562715 LUMO = 0.164494619846711 - mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 - 1.41078679 2.56095567 2.56095567] -beta-B1g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B2g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B3g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B1u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -beta-B2u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -beta-B3u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -multiplicity = 3.7570718 2S+1 = 4.0035343 -E1 = -73.91190492197109 Ecoul = 19.51872153232906 -cycle= 84 E= -54.393183389642 delta_E= -7.11e-15 |g|= 1.81e-14 |ddm|= 8.55e-15 - CPU time for cycle= 84 11.52 sec, wall time 1.91 sec -diis-norm(errvec)=2.32793e-14 -Linear dependence found in DIIS error vectors. -diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01] -alpha HOMO (B1u) = -0.570532215704475 LUMO (Ag) = 0.138978809548163 -alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] -beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] -alpha-Ag nocc = 2 HOMO = -1.16501425668619 LUMO = 0.138978809548163 - mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 - 1.29132757 2.38199042 2.38199042] -alpha-B1g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B2g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B3g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B1u nocc = 1 HOMO = -0.570532215704475 LUMO = 0.155663701505694 - mo_energy = [-0.57053222 0.1556637 1.03056747] -alpha-B2u nocc = 1 HOMO = -0.570532215704475 LUMO = 0.155663701505694 - mo_energy = [-0.57053222 0.1556637 1.03056747] -alpha-B3u nocc = 1 HOMO = -0.570532215704475 LUMO = 0.155663701505694 - mo_energy = [-0.57053222 0.1556637 1.03056747] -beta-Ag nocc = 2 HOMO = -0.730525027562717 LUMO = 0.164494619846711 - mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 - 1.41078679 2.56095567 2.56095567] -beta-B1g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B2g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B3g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B1u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -beta-B2u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -beta-B3u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -multiplicity = 3.7570718 2S+1 = 4.0035343 -E1 = -73.91190492197106 Ecoul = 19.518721532329053 -cycle= 85 E= -54.393183389642 delta_E= 2.13e-14 |g|= 1.25e-14 |ddm|= 1.17e-14 - CPU time for cycle= 85 11.14 sec, wall time 1.90 sec -diis-norm(errvec)=1.5819e-14 -Linear dependence found in DIIS error vectors. -diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01] -alpha HOMO (B1u) = -0.570532215704475 LUMO (Ag) = 0.138978809548163 -alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] -beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] -alpha-Ag nocc = 2 HOMO = -1.16501425668619 LUMO = 0.138978809548163 - mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 - 1.29132757 2.38199042 2.38199042] -alpha-B1g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B2g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B3g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B1u nocc = 1 HOMO = -0.570532215704475 LUMO = 0.155663701505694 - mo_energy = [-0.57053222 0.1556637 1.03056747] -alpha-B2u nocc = 1 HOMO = -0.570532215704475 LUMO = 0.155663701505694 - mo_energy = [-0.57053222 0.1556637 1.03056747] -alpha-B3u nocc = 1 HOMO = -0.570532215704475 LUMO = 0.155663701505694 - mo_energy = [-0.57053222 0.1556637 1.03056747] -beta-Ag nocc = 2 HOMO = -0.730525027562718 LUMO = 0.164494619846711 - mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 - 1.41078679 2.56095567 2.56095567] -beta-B1g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B2g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B3g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B1u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -beta-B2u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -beta-B3u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -multiplicity = 3.7570718 2S+1 = 4.0035343 -E1 = -73.91190492197106 Ecoul = 19.51872153232905 -cycle= 86 E= -54.393183389642 delta_E= 0 |g|= 1.3e-14 |ddm|= 8.22e-15 - CPU time for cycle= 86 11.33 sec, wall time 1.81 sec -diis-norm(errvec)=1.46351e-14 -Linear dependence found in DIIS error vectors. -diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01] -alpha HOMO (B1u) = -0.570532215704475 LUMO (Ag) = 0.138978809548163 -alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] -beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] -alpha-Ag nocc = 2 HOMO = -1.16501425668619 LUMO = 0.138978809548163 - mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 - 1.29132757 2.38199042 2.38199042] -alpha-B1g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B2g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B3g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B1u nocc = 1 HOMO = -0.570532215704475 LUMO = 0.155663701505694 - mo_energy = [-0.57053222 0.1556637 1.03056747] -alpha-B2u nocc = 1 HOMO = -0.570532215704475 LUMO = 0.155663701505694 - mo_energy = [-0.57053222 0.1556637 1.03056747] -alpha-B3u nocc = 1 HOMO = -0.570532215704475 LUMO = 0.155663701505694 - mo_energy = [-0.57053222 0.1556637 1.03056747] -beta-Ag nocc = 2 HOMO = -0.73052502756272 LUMO = 0.16449461984671 - mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 - 1.41078679 2.56095567 2.56095567] -beta-B1g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B2g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B3g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B1u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -beta-B2u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -beta-B3u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -multiplicity = 3.7570718 2S+1 = 4.0035343 -E1 = -73.91190492197109 Ecoul = 19.51872153232906 -cycle= 87 E= -54.393183389642 delta_E= -2.13e-14 |g|= 1.21e-14 |ddm|= 9.66e-15 - CPU time for cycle= 87 11.06 sec, wall time 1.89 sec -diis-norm(errvec)=1.48848e-14 -Linear dependence found in DIIS error vectors. -diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01] -alpha HOMO (B1u) = -0.570532215704475 LUMO (Ag) = 0.138978809548163 -alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] -beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] -alpha-Ag nocc = 2 HOMO = -1.16501425668619 LUMO = 0.138978809548163 - mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 - 1.29132757 2.38199042 2.38199042] -alpha-B1g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B2g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B3g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B1u nocc = 1 HOMO = -0.570532215704475 LUMO = 0.155663701505694 - mo_energy = [-0.57053222 0.1556637 1.03056747] -alpha-B2u nocc = 1 HOMO = -0.570532215704475 LUMO = 0.155663701505694 - mo_energy = [-0.57053222 0.1556637 1.03056747] -alpha-B3u nocc = 1 HOMO = -0.570532215704475 LUMO = 0.155663701505694 - mo_energy = [-0.57053222 0.1556637 1.03056747] -beta-Ag nocc = 2 HOMO = -0.730525027562721 LUMO = 0.16449461984671 - mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 - 1.41078679 2.56095567 2.56095567] -beta-B1g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B2g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B3g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B1u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -beta-B2u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -beta-B3u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -multiplicity = 3.7570718 2S+1 = 4.0035343 -E1 = -73.91190492197109 Ecoul = 19.51872153232905 -cycle= 88 E= -54.393183389642 delta_E= -7.11e-15 |g|= 1.4e-14 |ddm|= 5.11e-15 - CPU time for cycle= 88 10.94 sec, wall time 1.81 sec -diis-norm(errvec)=1.50315e-14 -Linear dependence found in DIIS error vectors. -diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01] -alpha HOMO (B3u) = -0.570532215704475 LUMO (Ag) = 0.138978809548163 -alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] -beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] -alpha-Ag nocc = 2 HOMO = -1.16501425668619 LUMO = 0.138978809548163 - mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 - 1.29132757 2.38199042 2.38199042] -alpha-B1g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B2g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B3g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B1u nocc = 1 HOMO = -0.570532215704475 LUMO = 0.155663701505694 - mo_energy = [-0.57053222 0.1556637 1.03056747] -alpha-B2u nocc = 1 HOMO = -0.570532215704475 LUMO = 0.155663701505694 - mo_energy = [-0.57053222 0.1556637 1.03056747] -alpha-B3u nocc = 1 HOMO = -0.570532215704475 LUMO = 0.155663701505694 - mo_energy = [-0.57053222 0.1556637 1.03056747] -beta-Ag nocc = 2 HOMO = -0.730525027562722 LUMO = 0.16449461984671 - mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 - 1.41078679 2.56095567 2.56095567] -beta-B1g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B2g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B3g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B1u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -beta-B2u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -beta-B3u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -multiplicity = 3.7570718 2S+1 = 4.0035343 -E1 = -73.9119049219711 Ecoul = 19.51872153232906 -cycle= 89 E= -54.393183389642 delta_E= -7.11e-15 |g|= 2.02e-14 |ddm|= 3.33e-15 - CPU time for cycle= 89 11.03 sec, wall time 1.89 sec -diis-norm(errvec)=2.59302e-14 -Linear dependence found in DIIS error vectors. -diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01] -alpha HOMO (B3u) = -0.570532215704474 LUMO (Ag) = 0.138978809548163 -alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] -beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] -alpha-Ag nocc = 2 HOMO = -1.16501425668619 LUMO = 0.138978809548163 - mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 - 1.29132757 2.38199042 2.38199042] -alpha-B1g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B2g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B3g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B1u nocc = 1 HOMO = -0.570532215704475 LUMO = 0.155663701505694 - mo_energy = [-0.57053222 0.1556637 1.03056747] -alpha-B2u nocc = 1 HOMO = -0.570532215704475 LUMO = 0.155663701505694 - mo_energy = [-0.57053222 0.1556637 1.03056747] -alpha-B3u nocc = 1 HOMO = -0.570532215704474 LUMO = 0.155663701505694 - mo_energy = [-0.57053222 0.1556637 1.03056747] -beta-Ag nocc = 2 HOMO = -0.730525027562723 LUMO = 0.16449461984671 - mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 - 1.41078679 2.56095567 2.56095567] -beta-B1g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B2g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B3g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B1u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -beta-B2u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -beta-B3u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -multiplicity = 3.7570718 2S+1 = 4.0035343 -E1 = -73.91190492197109 Ecoul = 19.51872153232906 -cycle= 90 E= -54.393183389642 delta_E= 1.42e-14 |g|= 1.06e-14 |ddm|= 6.88e-15 - CPU time for cycle= 90 11.56 sec, wall time 1.94 sec -diis-norm(errvec)=1.60703e-14 -Linear dependence found in DIIS error vectors. -diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01] -alpha HOMO (B3u) = -0.570532215704474 LUMO (Ag) = 0.138978809548164 -alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] -beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] -alpha-Ag nocc = 2 HOMO = -1.16501425668619 LUMO = 0.138978809548164 - mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 - 1.29132757 2.38199042 2.38199042] -alpha-B1g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B2g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B3g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B1u nocc = 1 HOMO = -0.570532215704474 LUMO = 0.155663701505694 - mo_energy = [-0.57053222 0.1556637 1.03056747] -alpha-B2u nocc = 1 HOMO = -0.570532215704474 LUMO = 0.155663701505694 - mo_energy = [-0.57053222 0.1556637 1.03056747] -alpha-B3u nocc = 1 HOMO = -0.570532215704474 LUMO = 0.155663701505694 - mo_energy = [-0.57053222 0.1556637 1.03056747] -beta-Ag nocc = 2 HOMO = -0.730525027562724 LUMO = 0.16449461984671 - mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 - 1.41078679 2.56095567 2.56095567] -beta-B1g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B2g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B3g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B1u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -beta-B2u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -beta-B3u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -multiplicity = 3.7570718 2S+1 = 4.0035343 -E1 = -73.91190492197111 Ecoul = 19.518721532329064 -cycle= 91 E= -54.393183389642 delta_E= -2.13e-14 |g|= 1.06e-14 |ddm|= 6.44e-15 - CPU time for cycle= 91 11.58 sec, wall time 1.87 sec -diis-norm(errvec)=1.37174e-14 -Linear dependence found in DIIS error vectors. -diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01] -alpha HOMO (B3u) = -0.570532215704474 LUMO (Ag) = 0.138978809548164 -alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] -beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] -alpha-Ag nocc = 2 HOMO = -1.16501425668619 LUMO = 0.138978809548164 - mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 - 1.29132757 2.38199042 2.38199042] -alpha-B1g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B2g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B3g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B1u nocc = 1 HOMO = -0.570532215704474 LUMO = 0.155663701505694 - mo_energy = [-0.57053222 0.1556637 1.03056747] -alpha-B2u nocc = 1 HOMO = -0.570532215704474 LUMO = 0.155663701505694 - mo_energy = [-0.57053222 0.1556637 1.03056747] -alpha-B3u nocc = 1 HOMO = -0.570532215704474 LUMO = 0.155663701505694 - mo_energy = [-0.57053222 0.1556637 1.03056747] -beta-Ag nocc = 2 HOMO = -0.730525027562724 LUMO = 0.16449461984671 - mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 - 1.41078679 2.56095567 2.56095567] -beta-B1g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B2g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B3g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B1u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -beta-B2u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -beta-B3u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -multiplicity = 3.7570718 2S+1 = 4.0035343 -E1 = -73.91190492197107 Ecoul = 19.518721532329053 -cycle= 92 E= -54.393183389642 delta_E= 2.84e-14 |g|= 8.88e-15 |ddm|= 8.1e-15 - CPU time for cycle= 92 11.44 sec, wall time 1.91 sec -diis-norm(errvec)=1.01328e-14 -Linear dependence found in DIIS error vectors. -diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01] -alpha HOMO (B3u) = -0.570532215704474 LUMO (Ag) = 0.138978809548164 -alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] -beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] -alpha-Ag nocc = 2 HOMO = -1.16501425668619 LUMO = 0.138978809548164 - mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 - 1.29132757 2.38199042 2.38199042] -alpha-B1g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B2g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B3g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B1u nocc = 1 HOMO = -0.570532215704474 LUMO = 0.155663701505694 - mo_energy = [-0.57053222 0.1556637 1.03056747] -alpha-B2u nocc = 1 HOMO = -0.570532215704474 LUMO = 0.155663701505694 - mo_energy = [-0.57053222 0.1556637 1.03056747] -alpha-B3u nocc = 1 HOMO = -0.570532215704474 LUMO = 0.155663701505694 - mo_energy = [-0.57053222 0.1556637 1.03056747] -beta-Ag nocc = 2 HOMO = -0.730525027562725 LUMO = 0.164494619846711 - mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 - 1.41078679 2.56095567 2.56095567] -beta-B1g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B2g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B3g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B1u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -beta-B2u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -beta-B3u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -multiplicity = 3.7570718 2S+1 = 4.0035343 -E1 = -73.9119049219711 Ecoul = 19.51872153232906 -cycle= 93 E= -54.393183389642 delta_E= -2.13e-14 |g|= 5.83e-15 |ddm|= 3.22e-15 - CPU time for cycle= 93 11.42 sec, wall time 1.91 sec -diis-norm(errvec)=1.03195e-14 -Linear dependence found in DIIS error vectors. -diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01] -alpha HOMO (B3u) = -0.570532215704473 LUMO (Ag) = 0.138978809548164 -alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] -beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] -alpha-Ag nocc = 2 HOMO = -1.16501425668619 LUMO = 0.138978809548164 - mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 - 1.29132757 2.38199042 2.38199042] -alpha-B1g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B2g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B3g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B1u nocc = 1 HOMO = -0.570532215704474 LUMO = 0.155663701505694 - mo_energy = [-0.57053222 0.1556637 1.03056747] -alpha-B2u nocc = 1 HOMO = -0.570532215704474 LUMO = 0.155663701505694 - mo_energy = [-0.57053222 0.1556637 1.03056747] -alpha-B3u nocc = 1 HOMO = -0.570532215704473 LUMO = 0.155663701505694 - mo_energy = [-0.57053222 0.1556637 1.03056747] -beta-Ag nocc = 2 HOMO = -0.730525027562726 LUMO = 0.164494619846711 - mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 - 1.41078679 2.56095567 2.56095567] -beta-B1g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B2g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B3g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B1u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -beta-B2u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -beta-B3u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -multiplicity = 3.7570718 2S+1 = 4.0035343 -E1 = -73.91190492197109 Ecoul = 19.51872153232905 -cycle= 94 E= -54.393183389642 delta_E= 7.11e-15 |g|= 9.22e-15 |ddm|= 4.44e-15 - CPU time for cycle= 94 11.32 sec, wall time 1.89 sec -diis-norm(errvec)=1.14036e-14 -Linear dependence found in DIIS error vectors. -diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01] -alpha HOMO (B1u) = -0.570532215704473 LUMO (Ag) = 0.138978809548163 -alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] -beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] -alpha-Ag nocc = 2 HOMO = -1.16501425668619 LUMO = 0.138978809548163 - mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 - 1.29132757 2.38199042 2.38199042] -alpha-B1g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B2g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B3g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B1u nocc = 1 HOMO = -0.570532215704473 LUMO = 0.155663701505694 - mo_energy = [-0.57053222 0.1556637 1.03056747] -alpha-B2u nocc = 1 HOMO = -0.570532215704474 LUMO = 0.155663701505694 - mo_energy = [-0.57053222 0.1556637 1.03056747] -alpha-B3u nocc = 1 HOMO = -0.570532215704473 LUMO = 0.155663701505694 - mo_energy = [-0.57053222 0.1556637 1.03056747] -beta-Ag nocc = 2 HOMO = -0.730525027562727 LUMO = 0.164494619846711 - mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 - 1.41078679 2.56095567 2.56095567] -beta-B1g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B2g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B3g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B1u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -beta-B2u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -beta-B3u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -multiplicity = 3.7570718 2S+1 = 4.0035343 -E1 = -73.9119049219711 Ecoul = 19.518721532329057 -cycle= 95 E= -54.393183389642 delta_E= -1.42e-14 |g|= 7.62e-15 |ddm|= 4.66e-15 - CPU time for cycle= 95 11.00 sec, wall time 1.88 sec -diis-norm(errvec)=1.05743e-14 -Linear dependence found in DIIS error vectors. -diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01] -alpha HOMO (B1u) = -0.570532215704473 LUMO (Ag) = 0.138978809548163 -alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] -beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] -alpha-Ag nocc = 2 HOMO = -1.16501425668619 LUMO = 0.138978809548163 - mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 - 1.29132757 2.38199042 2.38199042] -alpha-B1g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B2g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B3g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B1u nocc = 1 HOMO = -0.570532215704473 LUMO = 0.155663701505694 - mo_energy = [-0.57053222 0.1556637 1.03056747] -alpha-B2u nocc = 1 HOMO = -0.570532215704473 LUMO = 0.155663701505694 - mo_energy = [-0.57053222 0.1556637 1.03056747] -alpha-B3u nocc = 1 HOMO = -0.570532215704473 LUMO = 0.155663701505694 - mo_energy = [-0.57053222 0.1556637 1.03056747] -beta-Ag nocc = 2 HOMO = -0.730525027562727 LUMO = 0.164494619846711 - mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 - 1.41078679 2.56095567 2.56095567] -beta-B1g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B2g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B3g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B1u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -beta-B2u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -beta-B3u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -multiplicity = 3.7570718 2S+1 = 4.0035343 -E1 = -73.9119049219711 Ecoul = 19.518721532329057 -cycle= 96 E= -54.393183389642 delta_E= 0 |g|= 6.06e-15 |ddm|= 1.78e-15 - CPU time for cycle= 96 11.46 sec, wall time 1.90 sec -diis-norm(errvec)=6.43053e-15 -Linear dependence found in DIIS error vectors. -diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01] -alpha HOMO (B1u) = -0.570532215704473 LUMO (Ag) = 0.138978809548164 -alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] -beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] -alpha-Ag nocc = 2 HOMO = -1.16501425668619 LUMO = 0.138978809548164 - mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 - 1.29132757 2.38199042 2.38199042] -alpha-B1g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B2g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B3g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B1u nocc = 1 HOMO = -0.570532215704473 LUMO = 0.155663701505694 - mo_energy = [-0.57053222 0.1556637 1.03056747] -alpha-B2u nocc = 1 HOMO = -0.570532215704473 LUMO = 0.155663701505694 - mo_energy = [-0.57053222 0.1556637 1.03056747] -alpha-B3u nocc = 1 HOMO = -0.570532215704473 LUMO = 0.155663701505694 - mo_energy = [-0.57053222 0.1556637 1.03056747] -beta-Ag nocc = 2 HOMO = -0.730525027562727 LUMO = 0.164494619846711 - mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 - 1.41078679 2.56095567 2.56095567] -beta-B1g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B2g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B3g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B1u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -beta-B2u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -beta-B3u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -multiplicity = 3.7570718 2S+1 = 4.0035343 -E1 = -73.91190492197107 Ecoul = 19.518721532329042 -cycle= 97 E= -54.393183389642 delta_E= 1.42e-14 |g|= 8.64e-15 |ddm|= 1.33e-15 - CPU time for cycle= 97 11.45 sec, wall time 1.91 sec -diis-norm(errvec)=6.60943e-15 -Linear dependence found in DIIS error vectors. -diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01] -alpha HOMO (B1u) = -0.570532215704473 LUMO (Ag) = 0.138978809548163 -alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] -beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] -alpha-Ag nocc = 2 HOMO = -1.16501425668619 LUMO = 0.138978809548163 - mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 - 1.29132757 2.38199042 2.38199042] -alpha-B1g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B2g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B3g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B1u nocc = 1 HOMO = -0.570532215704473 LUMO = 0.155663701505694 - mo_energy = [-0.57053222 0.1556637 1.03056747] -alpha-B2u nocc = 1 HOMO = -0.570532215704474 LUMO = 0.155663701505694 - mo_energy = [-0.57053222 0.1556637 1.03056747] -alpha-B3u nocc = 1 HOMO = -0.570532215704474 LUMO = 0.155663701505694 - mo_energy = [-0.57053222 0.1556637 1.03056747] -beta-Ag nocc = 2 HOMO = -0.730525027562728 LUMO = 0.16449461984671 - mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 - 1.41078679 2.56095567 2.56095567] -beta-B1g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B2g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B3g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B1u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -beta-B2u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -beta-B3u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -multiplicity = 3.7570718 2S+1 = 4.0035343 -E1 = -73.91190492197107 Ecoul = 19.51872153232905 -cycle= 98 E= -54.393183389642 delta_E= 1.42e-14 |g|= 7.78e-15 |ddm|= 9.99e-16 - CPU time for cycle= 98 11.44 sec, wall time 2.00 sec -diis-norm(errvec)=9.11693e-15 -Linear dependence found in DIIS error vectors. -diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01] -alpha HOMO (B1u) = -0.570532215704473 LUMO (Ag) = 0.138978809548163 -alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] -beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] -alpha-Ag nocc = 2 HOMO = -1.16501425668619 LUMO = 0.138978809548163 - mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 - 1.29132757 2.38199042 2.38199042] -alpha-B1g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B2g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B3g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B1u nocc = 1 HOMO = -0.570532215704473 LUMO = 0.155663701505694 - mo_energy = [-0.57053222 0.1556637 1.03056747] -alpha-B2u nocc = 1 HOMO = -0.570532215704474 LUMO = 0.155663701505694 - mo_energy = [-0.57053222 0.1556637 1.03056747] -alpha-B3u nocc = 1 HOMO = -0.570532215704474 LUMO = 0.155663701505694 - mo_energy = [-0.57053222 0.1556637 1.03056747] -beta-Ag nocc = 2 HOMO = -0.730525027562728 LUMO = 0.16449461984671 - mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 - 1.41078679 2.56095567 2.56095567] -beta-B1g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B2g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B3g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B1u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -beta-B2u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -beta-B3u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -multiplicity = 3.7570718 2S+1 = 4.0035343 -E1 = -73.91190492197107 Ecoul = 19.518721532329046 -cycle= 99 E= -54.393183389642 delta_E= -7.11e-15 |g|= 4.29e-15 |ddm|= 1.11e-15 - CPU time for cycle= 99 11.33 sec, wall time 1.91 sec -diis-norm(errvec)=5.48699e-15 -Linear dependence found in DIIS error vectors. -diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01] -alpha HOMO (B1u) = -0.570532215704473 LUMO (Ag) = 0.138978809548163 -alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] -beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] -alpha-Ag nocc = 2 HOMO = -1.16501425668619 LUMO = 0.138978809548163 - mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 - 1.29132757 2.38199042 2.38199042] -alpha-B1g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B2g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B3g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B1u nocc = 1 HOMO = -0.570532215704473 LUMO = 0.155663701505694 - mo_energy = [-0.57053222 0.1556637 1.03056747] -alpha-B2u nocc = 1 HOMO = -0.570532215704474 LUMO = 0.155663701505694 - mo_energy = [-0.57053222 0.1556637 1.03056747] -alpha-B3u nocc = 1 HOMO = -0.570532215704474 LUMO = 0.155663701505694 - mo_energy = [-0.57053222 0.1556637 1.03056747] -beta-Ag nocc = 2 HOMO = -0.730525027562729 LUMO = 0.16449461984671 - mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 - 1.41078679 2.56095567 2.56095567] -beta-B1g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B2g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B3g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B1u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -beta-B2u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -beta-B3u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -multiplicity = 3.7570718 2S+1 = 4.0035343 -E1 = -73.91190492197109 Ecoul = 19.518721532329042 -cycle= 100 E= -54.393183389642 delta_E= -2.13e-14 |g|= 6.41e-15 |ddm|= 2e-15 - CPU time for cycle= 100 10.93 sec, wall time 1.88 sec -diis-norm(errvec)=8.84668e-15 -Linear dependence found in DIIS error vectors. -diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01] -alpha HOMO (B1u) = -0.570532215704473 LUMO (Ag) = 0.138978809548163 -alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] -beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] -alpha-Ag nocc = 2 HOMO = -1.16501425668619 LUMO = 0.138978809548163 - mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 - 1.29132757 2.38199042 2.38199042] -alpha-B1g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B2g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B3g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B1u nocc = 1 HOMO = -0.570532215704473 LUMO = 0.155663701505694 - mo_energy = [-0.57053222 0.1556637 1.03056747] -alpha-B2u nocc = 1 HOMO = -0.570532215704474 LUMO = 0.155663701505694 - mo_energy = [-0.57053222 0.1556637 1.03056747] -alpha-B3u nocc = 1 HOMO = -0.570532215704474 LUMO = 0.155663701505693 - mo_energy = [-0.57053222 0.1556637 1.03056747] -beta-Ag nocc = 2 HOMO = -0.730525027562729 LUMO = 0.16449461984671 - mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 - 1.41078679 2.56095567 2.56095567] -beta-B1g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B2g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B3g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B1u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -beta-B2u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -beta-B3u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -multiplicity = 3.7570718 2S+1 = 4.0035343 -E1 = -73.91190492197107 Ecoul = 19.518721532329046 -cycle= 101 E= -54.393183389642 delta_E= 2.13e-14 |g|= 5.22e-15 |ddm|= 5.77e-15 - CPU time for cycle= 101 11.39 sec, wall time 1.90 sec -diis-norm(errvec)=6.02829e-15 -Linear dependence found in DIIS error vectors. -diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01] -alpha HOMO (B1u) = -0.570532215704473 LUMO (Ag) = 0.138978809548163 -alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] -beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] -alpha-Ag nocc = 2 HOMO = -1.16501425668619 LUMO = 0.138978809548163 - mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 - 1.29132757 2.38199042 2.38199042] -alpha-B1g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B2g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B3g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B1u nocc = 1 HOMO = -0.570532215704473 LUMO = 0.155663701505694 - mo_energy = [-0.57053222 0.1556637 1.03056747] -alpha-B2u nocc = 1 HOMO = -0.570532215704474 LUMO = 0.155663701505694 - mo_energy = [-0.57053222 0.1556637 1.03056747] -alpha-B3u nocc = 1 HOMO = -0.570532215704475 LUMO = 0.155663701505694 - mo_energy = [-0.57053222 0.1556637 1.03056747] -beta-Ag nocc = 2 HOMO = -0.730525027562729 LUMO = 0.16449461984671 - mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 - 1.41078679 2.56095567 2.56095567] -beta-B1g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B2g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B3g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B1u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -beta-B2u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -beta-B3u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -multiplicity = 3.7570718 2S+1 = 4.0035343 -E1 = -73.91190492197104 Ecoul = 19.518721532329042 -cycle= 102 E= -54.393183389642 delta_E= 2.13e-14 |g|= 5.65e-15 |ddm|= 1.37e-15 - CPU time for cycle= 102 11.29 sec, wall time 1.82 sec -diis-norm(errvec)=1.0388e-14 -Linear dependence found in DIIS error vectors. -diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01] -alpha HOMO (B1u) = -0.570532215704474 LUMO (Ag) = 0.138978809548163 -alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] -beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] -alpha-Ag nocc = 2 HOMO = -1.16501425668619 LUMO = 0.138978809548163 - mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 - 1.29132757 2.38199042 2.38199042] -alpha-B1g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B2g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B3g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B1u nocc = 1 HOMO = -0.570532215704474 LUMO = 0.155663701505694 - mo_energy = [-0.57053222 0.1556637 1.03056747] -alpha-B2u nocc = 1 HOMO = -0.570532215704475 LUMO = 0.155663701505694 - mo_energy = [-0.57053222 0.1556637 1.03056747] -alpha-B3u nocc = 1 HOMO = -0.570532215704475 LUMO = 0.155663701505694 - mo_energy = [-0.57053222 0.1556637 1.03056747] -beta-Ag nocc = 2 HOMO = -0.730525027562729 LUMO = 0.16449461984671 - mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 - 1.41078679 2.56095567 2.56095567] -beta-B1g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B2g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B3g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B1u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -beta-B2u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -beta-B3u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -multiplicity = 3.7570718 2S+1 = 4.0035343 -E1 = -73.91190492197106 Ecoul = 19.51872153232903 -cycle= 103 E= -54.393183389642 delta_E= -2.13e-14 |g|= 9.09e-15 |ddm|= 1.55e-15 - CPU time for cycle= 103 11.36 sec, wall time 1.90 sec -diis-norm(errvec)=1.18741e-14 -Linear dependence found in DIIS error vectors. -diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01] -alpha HOMO (B1u) = -0.570532215704474 LUMO (Ag) = 0.138978809548163 -alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] -beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] -alpha-Ag nocc = 2 HOMO = -1.16501425668619 LUMO = 0.138978809548163 - mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 - 1.29132757 2.38199042 2.38199042] -alpha-B1g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B2g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B3g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B1u nocc = 1 HOMO = -0.570532215704474 LUMO = 0.155663701505694 - mo_energy = [-0.57053222 0.1556637 1.03056747] -alpha-B2u nocc = 1 HOMO = -0.570532215704475 LUMO = 0.155663701505694 - mo_energy = [-0.57053222 0.1556637 1.03056747] -alpha-B3u nocc = 1 HOMO = -0.570532215704475 LUMO = 0.155663701505694 - mo_energy = [-0.57053222 0.1556637 1.03056747] -beta-Ag nocc = 2 HOMO = -0.730525027562729 LUMO = 0.16449461984671 - mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 - 1.41078679 2.56095567 2.56095567] -beta-B1g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B2g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B3g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B1u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -beta-B2u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -beta-B3u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -multiplicity = 3.7570718 2S+1 = 4.0035343 -E1 = -73.91190492197107 Ecoul = 19.518721532329046 -cycle= 104 E= -54.393183389642 delta_E= 0 |g|= 7.14e-15 |ddm|= 3.11e-15 - CPU time for cycle= 104 11.38 sec, wall time 1.90 sec -diis-norm(errvec)=6.08487e-15 -Linear dependence found in DIIS error vectors. -diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01] -alpha HOMO (B1u) = -0.570532215704474 LUMO (Ag) = 0.138978809548163 -alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] -beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] -alpha-Ag nocc = 2 HOMO = -1.16501425668619 LUMO = 0.138978809548163 - mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 - 1.29132757 2.38199042 2.38199042] -alpha-B1g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B2g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B3g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B1u nocc = 1 HOMO = -0.570532215704474 LUMO = 0.155663701505694 - mo_energy = [-0.57053222 0.1556637 1.03056747] -alpha-B2u nocc = 1 HOMO = -0.570532215704475 LUMO = 0.155663701505693 - mo_energy = [-0.57053222 0.1556637 1.03056747] -alpha-B3u nocc = 1 HOMO = -0.570532215704475 LUMO = 0.155663701505693 - mo_energy = [-0.57053222 0.1556637 1.03056747] -beta-Ag nocc = 2 HOMO = -0.73052502756273 LUMO = 0.16449461984671 - mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 - 1.41078679 2.56095567 2.56095567] -beta-B1g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B2g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B3g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B1u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -beta-B2u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -beta-B3u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -multiplicity = 3.7570718 2S+1 = 4.0035343 -E1 = -73.91190492197109 Ecoul = 19.518721532329046 -cycle= 105 E= -54.393183389642 delta_E= -1.42e-14 |g|= 1.14e-14 |ddm|= 5.11e-15 - CPU time for cycle= 105 11.19 sec, wall time 1.89 sec -diis-norm(errvec)=6.27181e-15 -Linear dependence found in DIIS error vectors. -diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01] -alpha HOMO (B1u) = -0.570532215704474 LUMO (Ag) = 0.138978809548163 -alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] -beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] -alpha-Ag nocc = 2 HOMO = -1.16501425668619 LUMO = 0.138978809548163 - mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 - 1.29132757 2.38199042 2.38199042] -alpha-B1g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B2g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B3g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B1u nocc = 1 HOMO = -0.570532215704474 LUMO = 0.155663701505694 - mo_energy = [-0.57053222 0.1556637 1.03056747] -alpha-B2u nocc = 1 HOMO = -0.570532215704475 LUMO = 0.155663701505694 - mo_energy = [-0.57053222 0.1556637 1.03056747] -alpha-B3u nocc = 1 HOMO = -0.570532215704475 LUMO = 0.155663701505693 - mo_energy = [-0.57053222 0.1556637 1.03056747] -beta-Ag nocc = 2 HOMO = -0.73052502756273 LUMO = 0.164494619846711 - mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 - 1.41078679 2.56095567 2.56095567] -beta-B1g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B2g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B3g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B1u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -beta-B2u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -beta-B3u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -multiplicity = 3.7570718 2S+1 = 4.0035343 -E1 = -73.91190492197107 Ecoul = 19.51872153232905 -cycle= 106 E= -54.393183389642 delta_E= 2.13e-14 |g|= 9.37e-15 |ddm|= 4.44e-15 - CPU time for cycle= 106 10.89 sec, wall time 1.80 sec -diis-norm(errvec)=5.65615e-15 -Linear dependence found in DIIS error vectors. -diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01] -alpha HOMO (B1u) = -0.570532215704474 LUMO (Ag) = 0.138978809548163 -alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] -beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] -alpha-Ag nocc = 2 HOMO = -1.16501425668619 LUMO = 0.138978809548163 - mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 - 1.29132757 2.38199042 2.38199042] -alpha-B1g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B2g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B3g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B1u nocc = 1 HOMO = -0.570532215704474 LUMO = 0.155663701505693 - mo_energy = [-0.57053222 0.1556637 1.03056747] -alpha-B2u nocc = 1 HOMO = -0.570532215704475 LUMO = 0.155663701505693 - mo_energy = [-0.57053222 0.1556637 1.03056747] -alpha-B3u nocc = 1 HOMO = -0.570532215704475 LUMO = 0.155663701505693 - mo_energy = [-0.57053222 0.1556637 1.03056747] -beta-Ag nocc = 2 HOMO = -0.73052502756273 LUMO = 0.16449461984671 - mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 - 1.41078679 2.56095567 2.56095567] -beta-B1g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B2g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B3g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B1u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -beta-B2u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -beta-B3u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -multiplicity = 3.7570718 2S+1 = 4.0035343 -E1 = -73.91190492197107 Ecoul = 19.518721532329053 -cycle= 107 E= -54.393183389642 delta_E= 0 |g|= 6.27e-15 |ddm|= 6.44e-15 - CPU time for cycle= 107 11.11 sec, wall time 1.89 sec -diis-norm(errvec)=7.92177e-15 -Linear dependence found in DIIS error vectors. -diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01] -alpha HOMO (B1u) = -0.570532215704474 LUMO (Ag) = 0.138978809548163 -alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] -beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] -alpha-Ag nocc = 2 HOMO = -1.16501425668619 LUMO = 0.138978809548163 - mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 - 1.29132757 2.38199042 2.38199042] -alpha-B1g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B2g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B3g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B1u nocc = 1 HOMO = -0.570532215704474 LUMO = 0.155663701505694 - mo_energy = [-0.57053222 0.1556637 1.03056747] -alpha-B2u nocc = 1 HOMO = -0.570532215704475 LUMO = 0.155663701505694 - mo_energy = [-0.57053222 0.1556637 1.03056747] -alpha-B3u nocc = 1 HOMO = -0.570532215704475 LUMO = 0.155663701505694 - mo_energy = [-0.57053222 0.1556637 1.03056747] -beta-Ag nocc = 2 HOMO = -0.73052502756273 LUMO = 0.16449461984671 - mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 - 1.41078679 2.56095567 2.56095567] -beta-B1g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B2g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B3g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B1u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -beta-B2u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -beta-B3u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -multiplicity = 3.7570718 2S+1 = 4.0035343 -E1 = -73.91190492197107 Ecoul = 19.518721532329046 -cycle= 108 E= -54.393183389642 delta_E= -7.11e-15 |g|= 4.88e-15 |ddm|= 2.44e-15 - CPU time for cycle= 108 11.36 sec, wall time 1.90 sec -diis-norm(errvec)=1.07121e-14 -Linear dependence found in DIIS error vectors. -diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01] -alpha HOMO (B1u) = -0.570532215704474 LUMO (Ag) = 0.138978809548163 -alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] -beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] -alpha-Ag nocc = 2 HOMO = -1.16501425668619 LUMO = 0.138978809548163 - mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 - 1.29132757 2.38199042 2.38199042] -alpha-B1g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B2g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B3g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B1u nocc = 1 HOMO = -0.570532215704474 LUMO = 0.155663701505694 - mo_energy = [-0.57053222 0.1556637 1.03056747] -alpha-B2u nocc = 1 HOMO = -0.570532215704475 LUMO = 0.155663701505694 - mo_energy = [-0.57053222 0.1556637 1.03056747] -alpha-B3u nocc = 1 HOMO = -0.570532215704475 LUMO = 0.155663701505693 - mo_energy = [-0.57053222 0.1556637 1.03056747] -beta-Ag nocc = 2 HOMO = -0.73052502756273 LUMO = 0.16449461984671 - mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 - 1.41078679 2.56095567 2.56095567] -beta-B1g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B2g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B3g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B1u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -beta-B2u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -beta-B3u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -multiplicity = 3.7570718 2S+1 = 4.0035343 -E1 = -73.91190492197107 Ecoul = 19.518721532329042 -cycle= 109 E= -54.393183389642 delta_E= -7.11e-15 |g|= 1.38e-14 |ddm|= 2.22e-15 - CPU time for cycle= 109 11.56 sec, wall time 1.91 sec -diis-norm(errvec)=1.07012e-14 -Linear dependence found in DIIS error vectors. -diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01] -alpha HOMO (B1u) = -0.570532215704474 LUMO (Ag) = 0.138978809548163 -alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] -beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] -alpha-Ag nocc = 2 HOMO = -1.16501425668619 LUMO = 0.138978809548163 - mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 - 1.29132757 2.38199042 2.38199042] -alpha-B1g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B2g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B3g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B1u nocc = 1 HOMO = -0.570532215704474 LUMO = 0.155663701505694 - mo_energy = [-0.57053222 0.1556637 1.03056747] -alpha-B2u nocc = 1 HOMO = -0.570532215704475 LUMO = 0.155663701505693 - mo_energy = [-0.57053222 0.1556637 1.03056747] -alpha-B3u nocc = 1 HOMO = -0.570532215704475 LUMO = 0.155663701505694 - mo_energy = [-0.57053222 0.1556637 1.03056747] -beta-Ag nocc = 2 HOMO = -0.73052502756273 LUMO = 0.16449461984671 - mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 - 1.41078679 2.56095567 2.56095567] -beta-B1g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B2g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B3g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B1u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -beta-B2u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -beta-B3u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -multiplicity = 3.7570718 2S+1 = 4.0035343 -E1 = -73.91190492197106 Ecoul = 19.518721532329046 -cycle= 110 E= -54.393183389642 delta_E= 2.13e-14 |g|= 9.05e-15 |ddm|= 2e-15 - CPU time for cycle= 110 10.96 sec, wall time 1.80 sec -diis-norm(errvec)=8.55114e-15 -Linear dependence found in DIIS error vectors. -diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01] -alpha HOMO (B1u) = -0.570532215704474 LUMO (Ag) = 0.138978809548163 -alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] -beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] -alpha-Ag nocc = 2 HOMO = -1.16501425668619 LUMO = 0.138978809548163 - mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 - 1.29132757 2.38199042 2.38199042] -alpha-B1g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B2g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B3g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B1u nocc = 1 HOMO = -0.570532215704474 LUMO = 0.155663701505694 - mo_energy = [-0.57053222 0.1556637 1.03056747] -alpha-B2u nocc = 1 HOMO = -0.570532215704475 LUMO = 0.155663701505693 - mo_energy = [-0.57053222 0.1556637 1.03056747] -alpha-B3u nocc = 1 HOMO = -0.570532215704474 LUMO = 0.155663701505693 - mo_energy = [-0.57053222 0.1556637 1.03056747] -beta-Ag nocc = 2 HOMO = -0.73052502756273 LUMO = 0.16449461984671 - mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 - 1.41078679 2.56095567 2.56095567] -beta-B1g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B2g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B3g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B1u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -beta-B2u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -beta-B3u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -multiplicity = 3.7570718 2S+1 = 4.0035343 -E1 = -73.91190492197107 Ecoul = 19.51872153232905 -cycle= 111 E= -54.393183389642 delta_E= -7.11e-15 |g|= 8.56e-15 |ddm|= 1.39e-15 - CPU time for cycle= 111 10.76 sec, wall time 1.80 sec -diis-norm(errvec)=1.03994e-14 -Linear dependence found in DIIS error vectors. -diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01] -alpha HOMO (B1u) = -0.570532215704474 LUMO (Ag) = 0.138978809548163 -alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] -beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] -alpha-Ag nocc = 2 HOMO = -1.16501425668619 LUMO = 0.138978809548163 - mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 - 1.29132757 2.38199042 2.38199042] -alpha-B1g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B2g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B3g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B1u nocc = 1 HOMO = -0.570532215704474 LUMO = 0.155663701505694 - mo_energy = [-0.57053222 0.1556637 1.03056747] -alpha-B2u nocc = 1 HOMO = -0.570532215704474 LUMO = 0.155663701505694 - mo_energy = [-0.57053222 0.1556637 1.03056747] -alpha-B3u nocc = 1 HOMO = -0.570532215704474 LUMO = 0.155663701505694 - mo_energy = [-0.57053222 0.1556637 1.03056747] -beta-Ag nocc = 2 HOMO = -0.73052502756273 LUMO = 0.164494619846709 - mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 - 1.41078679 2.56095567 2.56095567] -beta-B1g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B2g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B3g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B1u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -beta-B2u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -beta-B3u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -multiplicity = 3.7570718 2S+1 = 4.0035343 -E1 = -73.91190492197106 Ecoul = 19.51872153232904 -cycle= 112 E= -54.393183389642 delta_E= 0 |g|= 1.15e-14 |ddm|= 7.11e-15 - CPU time for cycle= 112 10.91 sec, wall time 1.88 sec -diis-norm(errvec)=9.28779e-15 -Linear dependence found in DIIS error vectors. -diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01] -alpha HOMO (B1u) = -0.570532215704474 LUMO (Ag) = 0.138978809548163 -alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] -beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] -alpha-Ag nocc = 2 HOMO = -1.16501425668619 LUMO = 0.138978809548163 - mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 - 1.29132757 2.38199042 2.38199042] -alpha-B1g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B2g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B3g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B1u nocc = 1 HOMO = -0.570532215704474 LUMO = 0.155663701505694 - mo_energy = [-0.57053222 0.1556637 1.03056747] -alpha-B2u nocc = 1 HOMO = -0.570532215704474 LUMO = 0.155663701505693 - mo_energy = [-0.57053222 0.1556637 1.03056747] -alpha-B3u nocc = 1 HOMO = -0.570532215704474 LUMO = 0.155663701505694 - mo_energy = [-0.57053222 0.1556637 1.03056747] -beta-Ag nocc = 2 HOMO = -0.73052502756273 LUMO = 0.16449461984671 - mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 - 1.41078679 2.56095567 2.56095567] -beta-B1g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B2g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B3g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B1u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -beta-B2u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -beta-B3u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -multiplicity = 3.7570718 2S+1 = 4.0035343 -E1 = -73.91190492197106 Ecoul = 19.51872153232904 -cycle= 113 E= -54.393183389642 delta_E= 0 |g|= 5.7e-15 |ddm|= 4.22e-15 - CPU time for cycle= 113 10.82 sec, wall time 1.80 sec -diis-norm(errvec)=3.22711e-15 -Linear dependence found in DIIS error vectors. -diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01] -alpha HOMO (B1u) = -0.570532215704474 LUMO (Ag) = 0.138978809548163 -alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] -beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] -alpha-Ag nocc = 2 HOMO = -1.16501425668619 LUMO = 0.138978809548163 - mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 - 1.29132757 2.38199042 2.38199042] -alpha-B1g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B2g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B3g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B1u nocc = 1 HOMO = -0.570532215704474 LUMO = 0.155663701505694 - mo_energy = [-0.57053222 0.1556637 1.03056747] -alpha-B2u nocc = 1 HOMO = -0.570532215704475 LUMO = 0.155663701505693 - mo_energy = [-0.57053222 0.1556637 1.03056747] -alpha-B3u nocc = 1 HOMO = -0.570532215704474 LUMO = 0.155663701505694 - mo_energy = [-0.57053222 0.1556637 1.03056747] -beta-Ag nocc = 2 HOMO = -0.730525027562729 LUMO = 0.16449461984671 - mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 - 1.41078679 2.56095567 2.56095567] -beta-B1g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B2g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B3g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B1u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -beta-B2u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -beta-B3u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -multiplicity = 3.7570718 2S+1 = 4.0035343 -E1 = -73.91190492197106 Ecoul = 19.518721532329035 -cycle= 114 E= -54.393183389642 delta_E= 0 |g|= 7.47e-15 |ddm|= 1.44e-15 - CPU time for cycle= 114 11.15 sec, wall time 1.81 sec -diis-norm(errvec)=1.11157e-14 -Linear dependence found in DIIS error vectors. -diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01] -alpha HOMO (B1u) = -0.570532215704474 LUMO (Ag) = 0.138978809548164 -alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] -beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] -alpha-Ag nocc = 2 HOMO = -1.16501425668619 LUMO = 0.138978809548164 - mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 - 1.29132757 2.38199042 2.38199042] -alpha-B1g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B2g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B3g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B1u nocc = 1 HOMO = -0.570532215704474 LUMO = 0.155663701505694 - mo_energy = [-0.57053222 0.1556637 1.03056747] -alpha-B2u nocc = 1 HOMO = -0.570532215704475 LUMO = 0.155663701505694 - mo_energy = [-0.57053222 0.1556637 1.03056747] -alpha-B3u nocc = 1 HOMO = -0.570532215704474 LUMO = 0.155663701505694 - mo_energy = [-0.57053222 0.1556637 1.03056747] -beta-Ag nocc = 2 HOMO = -0.73052502756273 LUMO = 0.16449461984671 - mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 - 1.41078679 2.56095567 2.56095567] -beta-B1g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B2g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B3g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B1u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -beta-B2u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -beta-B3u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -multiplicity = 3.7570718 2S+1 = 4.0035343 -E1 = -73.91190492197106 Ecoul = 19.518721532329042 -cycle= 115 E= -54.393183389642 delta_E= 0 |g|= 1.23e-14 |ddm|= 2.89e-15 - CPU time for cycle= 115 11.19 sec, wall time 1.90 sec -diis-norm(errvec)=9.75519e-15 -Linear dependence found in DIIS error vectors. -diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01] -alpha HOMO (B1u) = -0.570532215704475 LUMO (Ag) = 0.138978809548163 -alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] -beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] -alpha-Ag nocc = 2 HOMO = -1.16501425668619 LUMO = 0.138978809548163 - mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 - 1.29132757 2.38199042 2.38199042] -alpha-B1g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B2g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B3g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B1u nocc = 1 HOMO = -0.570532215704475 LUMO = 0.155663701505694 - mo_energy = [-0.57053222 0.1556637 1.03056747] -alpha-B2u nocc = 1 HOMO = -0.570532215704475 LUMO = 0.155663701505693 - mo_energy = [-0.57053222 0.1556637 1.03056747] -alpha-B3u nocc = 1 HOMO = -0.570532215704475 LUMO = 0.155663701505694 - mo_energy = [-0.57053222 0.1556637 1.03056747] -beta-Ag nocc = 2 HOMO = -0.730525027562731 LUMO = 0.16449461984671 - mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 - 1.41078679 2.56095567 2.56095567] -beta-B1g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B2g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B3g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B1u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -beta-B2u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -beta-B3u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -multiplicity = 3.7570718 2S+1 = 4.0035343 -E1 = -73.91190492197107 Ecoul = 19.518721532329053 -cycle= 116 E= -54.393183389642 delta_E= 0 |g|= 8.12e-15 |ddm|= 1.04e-15 - CPU time for cycle= 116 11.35 sec, wall time 1.89 sec -diis-norm(errvec)=6.86598e-15 -Linear dependence found in DIIS error vectors. -diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01] -alpha HOMO (B3u) = -0.570532215704474 LUMO (Ag) = 0.138978809548163 -alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] -beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] -alpha-Ag nocc = 2 HOMO = -1.16501425668619 LUMO = 0.138978809548163 - mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 - 1.29132757 2.38199042 2.38199042] -alpha-B1g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B2g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B3g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B1u nocc = 1 HOMO = -0.570532215704475 LUMO = 0.155663701505693 - mo_energy = [-0.57053222 0.1556637 1.03056747] -alpha-B2u nocc = 1 HOMO = -0.570532215704475 LUMO = 0.155663701505693 - mo_energy = [-0.57053222 0.1556637 1.03056747] -alpha-B3u nocc = 1 HOMO = -0.570532215704474 LUMO = 0.155663701505694 - mo_energy = [-0.57053222 0.1556637 1.03056747] -beta-Ag nocc = 2 HOMO = -0.73052502756273 LUMO = 0.16449461984671 - mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 - 1.41078679 2.56095567 2.56095567] -beta-B1g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B2g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B3g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B1u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -beta-B2u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -beta-B3u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -multiplicity = 3.7570718 2S+1 = 4.0035343 -E1 = -73.91190492197106 Ecoul = 19.51872153232904 -cycle= 117 E= -54.393183389642 delta_E= 0 |g|= 1.05e-14 |ddm|= 2.89e-15 - CPU time for cycle= 117 11.28 sec, wall time 1.90 sec -diis-norm(errvec)=7.36249e-15 -Linear dependence found in DIIS error vectors. -diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 - 1.25000000e-01] -alpha HOMO (B3u) = -0.570532215704474 LUMO (Ag) = 0.138978809548164 -alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] -beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] -alpha-Ag nocc = 2 HOMO = -1.16501425668619 LUMO = 0.138978809548164 - mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 - 1.29132757 2.38199042 2.38199042] -alpha-B1g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B2g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B3g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B1u nocc = 1 HOMO = -0.570532215704475 LUMO = 0.155663701505693 - mo_energy = [-0.57053222 0.1556637 1.03056747] -alpha-B2u nocc = 1 HOMO = -0.570532215704475 LUMO = 0.155663701505693 - mo_energy = [-0.57053222 0.1556637 1.03056747] -alpha-B3u nocc = 1 HOMO = -0.570532215704474 LUMO = 0.155663701505694 - mo_energy = [-0.57053222 0.1556637 1.03056747] -beta-Ag nocc = 2 HOMO = -0.73052502756273 LUMO = 0.164494619846711 - mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 - 1.41078679 2.56095567 2.56095567] -beta-B1g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B2g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B3g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B1u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -beta-B2u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -beta-B3u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -multiplicity = 3.7570718 2S+1 = 4.0035343 -E1 = -73.91190492197107 Ecoul = 19.518721532329046 -cycle= 118 E= -54.393183389642 delta_E= -7.11e-15 |g|= 9.78e-15 |ddm|= 9.02e-16 - CPU time for cycle= 118 11.34 sec, wall time 2.25 sec -alpha HOMO (B1u) = -0.570532215704474 LUMO (Ag) = 0.138978809548164 -alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] -beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] -alpha-Ag nocc = 2 HOMO = -1.16501425668619 LUMO = 0.138978809548164 - mo_energy = [-15.67966819 -1.16501426 0.13897881 0.65225988 0.65225988 - 1.29132757 2.38199042 2.38199042] -alpha-B1g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B2g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B3g nocc = 0 - mo_energy = [0.65225988 2.38199042] -alpha-B1u nocc = 1 HOMO = -0.570532215704474 LUMO = 0.155663701505694 - mo_energy = [-0.57053222 0.1556637 1.03056747] -alpha-B2u nocc = 1 HOMO = -0.570532215704474 LUMO = 0.155663701505694 - mo_energy = [-0.57053222 0.1556637 1.03056747] -alpha-B3u nocc = 1 HOMO = -0.570532215704475 LUMO = 0.155663701505694 - mo_energy = [-0.57053222 0.1556637 1.03056747] -beta-Ag nocc = 2 HOMO = -0.730525027562729 LUMO = 0.164494619846711 - mo_energy = [-15.58765773 -0.73052503 0.16449462 0.71512652 0.71512652 - 1.41078679 2.56095567 2.56095567] -beta-B1g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B2g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B3g nocc = 0 - mo_energy = [0.71512652 2.56095567] -beta-B1u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -beta-B2u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -beta-B3u nocc = 0 - mo_energy = [0.08227291 0.26469703 1.22115542] -multiplicity = 3.7570718 2S+1 = 4.0035343 -E1 = -73.91190492197109 Ecoul = 19.518721532329057 -Extra cycle E= -54.393183389642 delta_E= -7.11e-15 |g|= 7.89e-15 |ddm|= 9.02e-16 - CPU time for scf_cycle 1383.07 sec, wall time 232.10 sec - CPU time for SCF 1384.56 sec, wall time 232.33 sec -converged SCF energy = -54.393183389642 = 3.7570718 2S+1 = 4.0035343 - ********************************************************************** - MRCC program system - ********************************************************************** - - Written by - Mihaly Kallay, Peter R. Nagy, David Mester, Laszlo Gyevi-Nagy, - Jozsef Csoka, P. Bernat Szabo, Zoltan Rolik, Gyula Samu, - Bence Hegely, Bence Ladoczki, Klara Petrov, Jozsef Csontos, - Adam Ganyecz, Istvan Ladjanszki, Lorant Szegedy, Mate Farkas, - Pal D. Mezei, Reka A. Horvath, and Balazs D. Lorincz - - Department of Physical Chemistry and Materials Science - Budapest University of Technology and Economics - Budapest P.O.Box 91, H-1521 Hungary - - www.mrcc.hu - - Release date: December 31, 2024 - - ************************ 2025-07-07 12:13:34 ************************* - Executing minp... - - Reading input from MINP... - - Input file: - -basis=aCVDZ-EMSL -iface=cfour -uncontract=off -calc=CC(3) -ccprog=mrcc -mem=4GB -core=corr -itol=18 -scftol=13 -cctol=6 -ccmaxit=999 -scfmaxit=9999 -scfiguess=ao -scftype=UHF -#rohftype=semicanonical -rest=2 -charge=+0 -mult=4 -refdet=serialno -1,2 -3,4,5 - -symm=5 -occ=2,0,0,0,0,1,1,1/2,0,0,0,0,0,0,0 -geom -N - -#Li 1 R -#R=3.065 - -#unit=angstroms - -tprint=0.01 -verbosity=3 -#nstate=4 - - - Checking keyword combinations... - - Keywords: - - active=none - agrid=ld0006-ld0590 - agrid_pssp=ld0006-ld0194 - agrid_pssp_sm=ld0006-ld0074 - basis=acvdz-emsl - basis_sm=none - basopt=off - bfbasis=none - bfgsmem=10 - bfgstol=1.0d-3 - boysalg=jacobi - bpcompo=0.985 - bpcompv=0.98 - bpdfo=0.985 - bpocc=0.985 - bppdo=0.985 - bppdv=0.98 - bpedo=0.985 - bpedv=0.98 - bp_subsyso=0.95 - bp_subsysv=0.95 - cabscorr=off - cabsdual=off - calc=cc(3) - ccmaxit=999 - ccprog=mrcc - ccsdalg=disk - ccsdmkl=seq - ccsdrest=off - ccsdthreads=2 - cctol=6 - charge=+0 - cialg=disk - ciguess=off - cmpgrp=auto - comprest=off - coord_sys=ric - core=corr - corembed=off - csapprox=off - cvs=off - dboc=off - deltaf12=off - delocsomofact= - dendec=cholesky - dens=0 - denscorr=0 - dfalg=lineq - dfbasis_cab=none - dfbasis_cor=none - dfbasis_scf=none - dfbasis_scf_sm=auto - dfintran=ovirt - dft=off - dhexc=adc(2) - diag=david - docc= - domrad=10.d0 - drpaalg=fit - dual=off - dual_df=off - dyson=off - ecp=auto - edisp=off - edisp_embed=off - embed=off - epairestfact=off - epairscale=1.d0 - etemp=300 - epert=none - eps= - espcharge=off - excrad=0.d0 - excrad_f12=0.d0 - excrad_fin=0.000000000D+00 - fastdbbsc=v2 - fitting=coulomb - fmm=off - fmmord=8 - fnonorb= - freq=off - gamma=1.d0 - gauss=spher - geom=zmat - gopt=off - ghost=none - gtol=7 - grdens=off - grid=auto - grid_sm=auto - gridbatch_cos=2000 - grtol=10 - guido_ct=off - hamilton=dc - iface=cfour - incore=off - intalg=auto - ip_ea=off - itol=18 - laptol=1.d-2 - lccoporder=trffirst - lcorthr=normal - lccrest=off - ldfgrad_tol=8 - lmp2dens=on - lnoepso=0.d0 - lnoepsv=1e-6 - localcc=off - localcorrsymm=off - locintrf=disk - mact= - maxact=off - maxdim=200 - maxex=0 - maxmicroit=100 - mcscfiguess=hf - mem=4gb - mmprog= - molden=on - mp2ongrid=off - mpitasks=1 - mulmet=0 - mult=4 - nab=off - nacto=0 - nactv=0 - naf_amp=3.16d-3 - naf_cor=off - naf_f12=off - naf_scf=off - nafalg=albe - nafdens=off - naftyp= - nchol=auto - ndeps=1e-3 - nstate=1 - nsing=0 - nto=off - ntrip=0 - num_grad=off - occ=2,0,0,0,0,1,1,1/2,0,0,0,0,0,0,0 - occri=off - oniom=off - oniom_eechg=off - oniom_pcm=off - oniom_qcorr=off - optalg= - optmaxit=50 - optetol=1e-6 - optex=0 - optgtol=1e-4 - optstol=1e-3 - orblocc=off - orbloce=off - orbloco=off - orblocv=off - orblocguess=cholesky - osveps=1e-3 - ovirt=off - ovltol=1e-7 - ovosnorb=80.0 - pao_subsys_tol=1e-3 - pao_tol=1e-3 - pcm=off - popul=off - pressure=100000 - pssp=off - ptfreq=0.0 - ptthreads=2 - qmreg= - qmmm=off - qro=off - qscf=off - redcost_exc=off - redcost_tddft=off - refdet=serialno - rest=2 - rgrid=log3 - rism=off - rohfcore=semicanonical - rohftype=standard - scfalg=auto - scf_conv=auto - scfdamp=0.0d0 - scfdamp_mode=off - scfdamp_end=9999 - scfdamp_dampstep=0.d0 - scfdamp_dtol=0.0d0 - scfdamp_maxfact=0.0d0 - scfdamp_minfact=0.0d0 - scfdiis=on - scfdiis_dtol=0.0d0 - scfdiis_end=9999 - scfdiis_start=2 - scfdiis_step=1 - scfdiis_watch=off - scfdiis_wrange=10 - scfdiis_wlimit=5 - scfdiis_delmax=2 - scfdtol=14 - scfext=10 - scfguessdens= - scfiguess=ao - scfloc=off - scflshift=0.20 - scflshift_end=8 - scflshift_dtol=0.0 - scflshift_gaptol=0.20 - scfmaxit=9999 - scftype=uhf - scftol=13 - scspe=1.d0 - scsph=1.d0 - scsps=1.2d0 - scsps_t=1.2d0 - scspt=0.33333333333333 - scspt_t=0.33333333333333 - scspv=1.d0 - spairtol=1e-4 - sqmprog= - subminp=top - subsys_bopu=on - symm=5 - talg=occ - temp=298.15 - test=off - theodore=off - tlmo=0.999 - tpao=0.94 - tprint=0.01 - uncontract=off - unit=angs - usedisk=2 - verbosity=3 - wpairtol=0.100000000E-05 - - ************************ 2025-07-07 12:13:36 ************************* - Executing goldstone... - - Generation of CC equations in terms of H and T... - Generation of antisymmetrized Goldstone diagrams... - Number of diagrams in T^1 equations: 15 - Number of diagrams in T^2 equations: 37 - Number of diagrams in T^3 equations: 47 - Translation of diagrams to factorized equations... - Optimizing intermediate calculation... - Number of floating-point operations per iteration step: 2.1834E+07 - Probable CPU time per iteration step (hours): 0.00 - Required memory (Mbytes): 19.8 - Number of intermediates: 69 - Number of intermediates to be stored: 30 - Length of intermediate file (Mbytes): 0.7 - - ************************ 2025-07-07 12:13:36 ************************* - Executing xmrcc... - - ********************************************************************** - CC( 3 ) calculation - - - Allocation of4096.0 Mbytes of memory... - Number of spinorbitals: 46 - Number of alpha electrons: 5 - Number of beta electrons: 2 - Spin multiplicity: 2 - z-component of spin: 1.5 - Spatial symmetry: 5 - Convergence criterion: 1.0E-06 - Construction of occupation graphs... - Number of 0 -fold excitations: 1 - Number of 1 -fold excitations: 30 - Number of 2 -fold excitations: 792 - Number of 3 -fold excitations: 11618 - Total number of configurations: 12441 - Calculation of coupling coefficients... - Length of intermediate file (Mbytes): 0.9 - - ====================================================================== - - Memory requirements /Mbyte/: - Minimal Optimal - Real*8: 4.2026 6.0916 - Integer: 3.6878 - Total: 7.8904 9.7794 - - - ************************ 2025-07-07 12:13:37 ************************* - Executing goldstone... - - Generation of CC equations in terms of H and T... - Generation of antisymmetrized Goldstone diagrams... - Number of diagrams in T^1 equations: 15 - Number of diagrams in T^2 equations: 34 - Number of diagrams in T^3 equations: 2 - Translation of diagrams to factorized equations... - Optimizing intermediate calculation... - Number of floating-point operations per iteration step: 3.1570E+06 - Probable CPU time per iteration step (hours): 0.00 - Required memory (Mbytes): 19.8 - Number of intermediates: 49 - Number of intermediates to be stored: 20 - Length of intermediate file (Mbytes): 0.5 - - ************************ 2025-07-07 12:13:37 ************************* - Executing xmrcc... - - ********************************************************************** - CC(2)(3) calculation - - - Allocation of4096.0 Mbytes of memory... - Number of spinorbitals: 46 - Number of alpha electrons: 5 - Number of beta electrons: 2 - Spin multiplicity: 2 - z-component of spin: 1.5 - Spatial symmetry: 5 - Convergence criterion: 1.0E-06 - Construction of occupation graphs... - Number of 0 -fold excitations: 1 - Number of 1 -fold excitations: 30 - Number of 2 -fold excitations: 792 - Total number of configurations: 823 - Calculation of coupling coefficients... - Length of intermediate file (Mbytes): 0.6 - - ====================================================================== - - Spin case 1 Alpha: 1 Beta: 2 - Number of excitations: 2454 - Spin case 2 Alpha: 2 Beta: 1 - Number of excitations: 8124 - Spin case 3 Alpha: 3 Beta: 0 - Number of excitations: 1040 - Number of 3 -fold excitations: 11618 - - Memory requirements /Mbyte/: - Minimal Optimal - Real*8: 22.7949 22.7949 - Integer: 3.4421 - Total: 26.2370 26.2370 - - - ************************ 2025-07-07 12:13:38 ************************* - Executing mrcc... - - ********************************************************************** - CCSD(T) calculation - - - OpenMP parallel version is running. - Number of CPU cores: 64 - Allocation of 22.8 Mbytes of memory... - Number of spinorbitals: 46 - Number of alpha electrons: 5 - Number of beta electrons: 2 - Spin multiplicity: 4 - z-component of spin: 1.5 - Spatial symmetry: 5 - Convergence criterion: 1.0E-06 - Construction of occupation graphs... - Number of 0-fold excitations: 1 - Number of 1-fold excitations: 30 - Number of 2-fold excitations: 792 - Total number of determinants: 823 - Calculation of coupling coefficients... - Initial cluster amplitudes are generated. - Length of intermediate file (Mbytes): 0.6 - Reading integral list from unit 55... - Sorting integrals... - Sorting integrals... - Sorting integrals... - Sorting integrals... - Energy of reference determinant [au]: -54.393183389642 - Calculation of MP denominators... - - Starting CC iteration... - ====================================================================== - Norm of residual vector: 0.55756395 - CPU time [min]: 1.473 Wall time [min]: 0.244 - - Iteration 1 CC energy: -54.46986622 Energy decrease: 0.07668283 - ====================================================================== - Norm of residual vector: 0.10168519 - CPU time [min]: 2.166 Wall time [min]: 0.359 - - Iteration 2 CC energy: -54.48554216 Energy decrease: 0.01567594 - ====================================================================== - Norm of residual vector: 0.02148974 - CPU time [min]: 3.225 Wall time [min]: 0.536 - - Iteration 3 CC energy: -54.48691457 Energy decrease: 0.00137241 - ====================================================================== - Norm of residual vector: 0.00583410 - CPU time [min]: 4.038 Wall time [min]: 0.671 - - Iteration 4 CC energy: -54.48723553 Energy decrease: 0.00032096 - ====================================================================== - Norm of residual vector: 0.00189491 - CPU time [min]: 4.528 Wall time [min]: 0.753 - - Iteration 5 CC energy: -54.48724121 Energy decrease: 0.00000568 - ====================================================================== - Norm of residual vector: 0.00058072 - CPU time [min]: 5.205 Wall time [min]: 0.866 - - Iteration 6 CC energy: -54.48723105 Energy decrease: 0.00001016 - ====================================================================== - Norm of residual vector: 0.00012766 - CPU time [min]: 5.728 Wall time [min]: 0.953 - - Iteration 7 CC energy: -54.48724013 Energy decrease: 0.00000908 - ====================================================================== - Norm of residual vector: 0.00002982 - CPU time [min]: 6.748 Wall time [min]: 1.124 - - Iteration 8 CC energy: -54.48723900 Energy decrease: 0.00000113 - ====================================================================== - Norm of residual vector: 0.00000598 - CPU time [min]: 7.441 Wall time [min]: 1.239 - - Iteration 9 CC energy: -54.48723913 Energy decrease: 0.00000013 - ====================================================================== - Norm of residual vector: 0.00000116 - CPU time [min]: 8.642 Wall time [min]: 1.439 - - Iteration 10 CC energy: -54.48723915 Energy decrease: 0.00000002 - ====================================================================== - Norm of residual vector: 0.00000022 - CPU time [min]: 9.991 Wall time [min]: 1.664 - - Iteration 11 CC energy: -54.48723914 Energy decrease: 0.00000001 - ====================================================================== - - Iteration has converged in 11 steps. - - Final results: - Total CCSD energy [au]: -54.487239140293 - - Perturbative corrections are calculated... - ====================================================================== - Spin case 1 Alpha: 1 Beta: 2 - Number of excitations: 2454 - CPU time [min]: 10.039 Wall time [min]: 1.672 - ====================================================================== - Spin case 2 Alpha: 2 Beta: 1 - Number of excitations: 8124 - CPU time [min]: 10.111 Wall time [min]: 1.684 - ====================================================================== - Spin case 3 Alpha: 3 Beta: 0 - Number of excitations: 1040 - CPU time [min]: 10.158 Wall time [min]: 1.692 - ====================================================================== - Number of 3-fold excitations: 11618 - - - CPU time [min]: 10.163 Wall time [min]: 1.693 - - Total CCSD[T] energy [au]: -54.488571101792 - Total CCSD(T) energy [au]: -54.488530161690 - - Dominant cluster amplitudes - Printing threshold: 1.00E-02 - - 1.000000 Reference determinant - 0.011612 3a -> 7a - 0.011612 4a -> 8a - 0.011612 5a -> 9a - -0.012206 2a 2b -> 18a 6b - -0.012011 2a 2b -> 6a 18b - -0.020195 2a 2b -> 18a 18b - -0.010057 2a 2b -> 19a 19b - -0.010057 2a 2b -> 20a 20b - -0.010111 2a 2b -> 21a 21b - -0.010111 2a 2b -> 22a 22b - -0.010111 2a 2b -> 23a 23b - -0.012438 2a 2b -> 7a 7b - -0.010774 2a 2b -> 15a 7b - -0.012662 2a 2b -> 15a 15b - -0.012438 2a 2b -> 8a 8b - -0.010774 2a 2b -> 16a 8b - -0.012662 2a 2b -> 16a 16b - -0.012438 2a 2b -> 9a 9b - -0.010774 2a 2b -> 17a 9b - -0.012662 2a 2b -> 17a 17b - -0.024206 3a 2b -> 11a 3b - -0.017183 3a 2b -> 19a 3b - -0.013771 3a 2b -> 6a 7b - 0.027345 3a 2b -> 11a 7b - 0.022296 3a 2b -> 19a 7b - 0.010283 3a 2b -> 20a 7b - -0.011690 3a 2b -> 6a 15b - -0.013485 3a 2b -> 18a 15b - 0.010215 3a 2b -> 19a 15b - -0.021100 3a 2b -> 13a 5b - -0.016387 3a 2b -> 22a 5b - 0.023836 3a 2b -> 13a 9b - 0.021264 3a 2b -> 22a 9b - -0.021100 3a 2b -> 14a 4b - -0.016387 3a 2b -> 23a 4b - 0.023836 3a 2b -> 14a 8b - 0.021264 3a 2b -> 23a 8b - -0.011609 3a 2b -> 7a 6b - -0.017908 3a 2b -> 15a 6b - -0.011925 3a 2b -> 7a 18b - -0.025933 3a 2b -> 15a 18b - 0.022349 4a 2b -> 10a 4b - 0.018843 4a 2b -> 20a 4b - -0.013771 4a 2b -> 6a 8b - -0.025247 4a 2b -> 10a 8b - -0.010961 4a 2b -> 11a 8b - -0.024451 4a 2b -> 20a 8b - -0.011690 4a 2b -> 6a 16b - -0.013485 4a 2b -> 18a 16b - -0.011202 4a 2b -> 20a 16b - -0.021100 4a 2b -> 12a 5b - -0.016387 4a 2b -> 21a 5b - 0.023836 4a 2b -> 12a 9b - 0.021264 4a 2b -> 21a 9b - -0.021100 4a 2b -> 14a 3b - -0.016387 4a 2b -> 23a 3b - 0.023836 4a 2b -> 14a 7b - 0.021264 4a 2b -> 23a 7b - -0.011609 4a 2b -> 8a 6b - -0.017908 4a 2b -> 16a 6b - -0.011925 4a 2b -> 8a 18b - -0.025933 4a 2b -> 16a 18b - -0.019577 5a 2b -> 10a 5b - 0.014503 5a 2b -> 11a 5b - 0.015455 5a 2b -> 19a 5b - -0.010918 5a 2b -> 20a 5b - -0.013771 5a 2b -> 6a 9b - 0.022116 5a 2b -> 10a 9b - -0.016384 5a 2b -> 11a 9b - -0.020054 5a 2b -> 19a 9b - 0.014168 5a 2b -> 20a 9b - -0.011690 5a 2b -> 6a 17b - -0.013485 5a 2b -> 18a 17b - -0.021100 5a 2b -> 12a 4b - -0.016387 5a 2b -> 21a 4b - 0.023836 5a 2b -> 12a 8b - 0.021264 5a 2b -> 21a 8b - -0.021100 5a 2b -> 13a 3b - -0.016387 5a 2b -> 22a 3b - 0.023836 5a 2b -> 13a 7b - 0.021264 5a 2b -> 22a 7b - -0.011609 5a 2b -> 9a 6b - -0.017908 5a 2b -> 17a 6b - -0.011925 5a 2b -> 9a 18b - -0.025933 5a 2b -> 17a 18b - -0.010896 4a 5a -> 8a 9a - 0.015257 4a 5a -> 10a 12a - 0.015696 4a 5a -> 9a 16a - -0.015696 4a 5a -> 8a 17a - -0.029117 4a 5a -> 16a 17a - 0.010697 4a 5a -> 10a 21a - 0.013493 4a 5a -> 20a 21a - -0.010896 3a 5a -> 7a 9a - -0.014086 3a 5a -> 11a 13a - 0.015696 3a 5a -> 9a 15a - -0.015696 3a 5a -> 7a 17a - -0.029117 3a 5a -> 15a 17a - 0.010722 3a 5a -> 13a 19a - -0.014797 3a 5a -> 19a 22a - -0.010896 3a 4a -> 7a 8a - -0.012339 3a 4a -> 11a 14a - 0.015696 3a 4a -> 8a 15a - -0.015696 3a 4a -> 7a 16a - -0.029117 3a 4a -> 15a 16a - -0.012136 3a 4a -> 20a 23a - -0.010072 2a 3a -> 6a 15a - 0.016096 2a 3a -> 15a 18a - -0.010072 2a 4a -> 6a 16a - 0.016096 2a 4a -> 16a 18a - -0.010072 2a 5a -> 6a 17a - 0.016096 2a 5a -> 17a 18a - - ************************ 2025-07-07 12:15:20 ************************* - Executing goldstone... - - Generation of CC equations in terms of H and T... - Generation of antisymmetrized Goldstone diagrams... - Number of diagrams in T^1 equations: 15 - Number of diagrams in T^2 equations: 37 - Number of diagrams in T^3 equations: 47 - Translation of diagrams to factorized equations... - Optimizing intermediate calculation... - Number of floating-point operations per iteration step: 2.1834E+07 - Probable CPU time per iteration step (hours): 0.00 - Required memory (Mbytes): 19.8 - Number of intermediates: 69 - Number of intermediates to be stored: 30 - Length of intermediate file (Mbytes): 0.7 - - ************************ 2025-07-07 12:15:20 ************************* - Executing xmrcc... - - ********************************************************************** - CC( 3 ) calculation - - - Allocation of4096.0 Mbytes of memory... - Number of spinorbitals: 46 - Number of alpha electrons: 5 - Number of beta electrons: 2 - Spin multiplicity: 2 - z-component of spin: 1.5 - Spatial symmetry: 5 - Convergence criterion: 1.0E-06 - Construction of occupation graphs... - Number of 0 -fold excitations: 1 - Number of 1 -fold excitations: 30 - Number of 2 -fold excitations: 792 - Number of 3 -fold excitations: 11618 - Total number of configurations: 12441 - Calculation of coupling coefficients... - Length of intermediate file (Mbytes): 0.9 - - ====================================================================== - - Memory requirements /Mbyte/: - Minimal Optimal - Real*8: 4.2026 6.0916 - Integer: 3.6878 - Total: 7.8904 9.7794 - - - ************************ 2025-07-07 12:15:21 ************************* - Executing mrcc... - - ********************************************************************** - CCSDT calculation - - - OpenMP parallel version is running. - Number of CPU cores: 64 - Allocation of 6.1 Mbytes of memory... - Number of spinorbitals: 46 - Number of alpha electrons: 5 - Number of beta electrons: 2 - Spin multiplicity: 4 - z-component of spin: 1.5 - Spatial symmetry: 5 - Convergence criterion: 1.0E-06 - Construction of occupation graphs... - Number of 0-fold excitations: 1 - Number of 1-fold excitations: 30 - Number of 2-fold excitations: 792 - Number of 3-fold excitations: 11618 - Total number of determinants: 12441 - Calculation of coupling coefficients... - Initial cluster amplitudes are read from unit 16. - Length of intermediate file (Mbytes): 0.9 - Reading integral list from unit 55... - Sorting integrals... - Sorting integrals... - Sorting integrals... - Sorting integrals... - Energy of reference determinant [au]: -54.393183389642 - Calculation of MP denominators... - - Starting CC iteration... - ====================================================================== - Norm of residual vector: 0.08334636 - CPU time [min]: 1.858 Wall time [min]: 0.309 - - Iteration 1 CC energy: -54.48723914 Energy decrease: 1.4784E-09 - ====================================================================== - Norm of residual vector: 0.01773210 - CPU time [min]: 2.689 Wall time [min]: 0.447 - - Iteration 2 CC energy: -54.48835163 Energy decrease: 0.00111249 - ====================================================================== - Norm of residual vector: 0.00496828 - CPU time [min]: 3.945 Wall time [min]: 0.657 - - Iteration 3 CC energy: -54.48867250 Energy decrease: 0.00032087 - ====================================================================== - Norm of residual vector: 0.00115961 - CPU time [min]: 4.805 Wall time [min]: 0.801 - - Iteration 4 CC energy: -54.48875691 Energy decrease: 0.00008442 - ====================================================================== - Norm of residual vector: 0.00039437 - CPU time [min]: 6.183 Wall time [min]: 1.031 - - Iteration 5 CC energy: -54.48877369 Energy decrease: 0.00001678 - ====================================================================== - Norm of residual vector: 0.00014094 - CPU time [min]: 7.215 Wall time [min]: 1.202 - - Iteration 6 CC energy: -54.48877522 Energy decrease: 0.00000153 - ====================================================================== - Norm of residual vector: 0.00005085 - CPU time [min]: 9.296 Wall time [min]: 1.549 - - Iteration 7 CC energy: -54.48877595 Energy decrease: 0.00000073 - ====================================================================== - Norm of residual vector: 0.00001708 - CPU time [min]: 11.618 Wall time [min]: 1.936 - - Iteration 8 CC energy: -54.48877627 Energy decrease: 0.00000032 - ====================================================================== - Norm of residual vector: 0.00000424 - CPU time [min]: 12.644 Wall time [min]: 2.107 - - Iteration 9 CC energy: -54.48877621 Energy decrease: 0.00000006 - ====================================================================== - Norm of residual vector: 0.00000096 - CPU time [min]: 14.302 Wall time [min]: 2.384 - - Iteration 10 CC energy: -54.48877619 Energy decrease: 0.00000002 - ====================================================================== - - Iteration has converged in 10 steps. - - Final results: - Total CCSDT energy [au]: -54.488776190040 - - Dominant cluster amplitudes - Printing threshold: 1.00E-02 - - 1.000000 Reference determinant - 0.010895 3a -> 7a - 0.010895 4a -> 8a - 0.010895 5a -> 9a - -0.010338 2a 2b -> 6a 6b - -0.012516 2a 2b -> 18a 6b - -0.012286 2a 2b -> 6a 18b - -0.020440 2a 2b -> 18a 18b - -0.010065 2a 2b -> 19a 19b - -0.010065 2a 2b -> 20a 20b - -0.010118 2a 2b -> 21a 21b - -0.010118 2a 2b -> 22a 22b - -0.010118 2a 2b -> 23a 23b - -0.012839 2a 2b -> 7a 7b - -0.010930 2a 2b -> 15a 7b - -0.012802 2a 2b -> 15a 15b - -0.012839 2a 2b -> 8a 8b - -0.010930 2a 2b -> 16a 8b - -0.012802 2a 2b -> 16a 16b - -0.012839 2a 2b -> 9a 9b - -0.010930 2a 2b -> 17a 9b - -0.012802 2a 2b -> 17a 17b - -0.025195 3a 2b -> 11a 3b - -0.017295 3a 2b -> 19a 3b - -0.014469 3a 2b -> 6a 7b - 0.028140 3a 2b -> 11a 7b - 0.022442 3a 2b -> 19a 7b - 0.010351 3a 2b -> 20a 7b - -0.011937 3a 2b -> 6a 15b - -0.013645 3a 2b -> 18a 15b - 0.010328 3a 2b -> 19a 15b - -0.021962 3a 2b -> 13a 5b - -0.016494 3a 2b -> 22a 5b - 0.024529 3a 2b -> 13a 9b - 0.021403 3a 2b -> 22a 9b - -0.021962 3a 2b -> 14a 4b - -0.016494 3a 2b -> 23a 4b - 0.024529 3a 2b -> 14a 8b - 0.021403 3a 2b -> 23a 8b - -0.012575 3a 2b -> 7a 6b - -0.018469 3a 2b -> 15a 6b - -0.012252 3a 2b -> 7a 18b - -0.026229 3a 2b -> 15a 18b - 0.023262 4a 2b -> 10a 4b - 0.010099 4a 2b -> 11a 4b - 0.018966 4a 2b -> 20a 4b - -0.014469 4a 2b -> 6a 8b - -0.025981 4a 2b -> 10a 8b - -0.011279 4a 2b -> 11a 8b - -0.024611 4a 2b -> 20a 8b - -0.011937 4a 2b -> 6a 16b - -0.013645 4a 2b -> 18a 16b - -0.011326 4a 2b -> 20a 16b - -0.021962 4a 2b -> 12a 5b - -0.016494 4a 2b -> 21a 5b - 0.024529 4a 2b -> 12a 9b - 0.021403 4a 2b -> 21a 9b - -0.021962 4a 2b -> 14a 3b - -0.016494 4a 2b -> 23a 3b - 0.024529 4a 2b -> 14a 7b - 0.021403 4a 2b -> 23a 7b - -0.012575 4a 2b -> 8a 6b - -0.018469 4a 2b -> 16a 6b - -0.012252 4a 2b -> 8a 18b - -0.026229 4a 2b -> 16a 18b - -0.020377 5a 2b -> 10a 5b - 0.015096 5a 2b -> 11a 5b - 0.015556 5a 2b -> 19a 5b - -0.010990 5a 2b -> 20a 5b - -0.014469 5a 2b -> 6a 9b - 0.022759 5a 2b -> 10a 9b - -0.016860 5a 2b -> 11a 9b - -0.020185 5a 2b -> 19a 9b - 0.014260 5a 2b -> 20a 9b - -0.011937 5a 2b -> 6a 17b - -0.013645 5a 2b -> 18a 17b - -0.021962 5a 2b -> 12a 4b - -0.016494 5a 2b -> 21a 4b - 0.024529 5a 2b -> 12a 8b - 0.021403 5a 2b -> 21a 8b - -0.021962 5a 2b -> 13a 3b - -0.016494 5a 2b -> 22a 3b - 0.024529 5a 2b -> 13a 7b - 0.021403 5a 2b -> 22a 7b - -0.012575 5a 2b -> 9a 6b - -0.018469 5a 2b -> 17a 6b - -0.012252 5a 2b -> 9a 18b - -0.026229 5a 2b -> 17a 18b - -0.012007 4a 5a -> 8a 9a - 0.016027 4a 5a -> 10a 12a - 0.016304 4a 5a -> 9a 16a - -0.016304 4a 5a -> 8a 17a - -0.029528 4a 5a -> 16a 17a - 0.010695 4a 5a -> 10a 21a - 0.013554 4a 5a -> 20a 21a - -0.012007 3a 5a -> 7a 9a - -0.014798 3a 5a -> 11a 13a - 0.016304 3a 5a -> 9a 15a - -0.016304 3a 5a -> 7a 17a - -0.029528 3a 5a -> 15a 17a - 0.010719 3a 5a -> 13a 19a - -0.014864 3a 5a -> 19a 22a - -0.012007 3a 4a -> 7a 8a - -0.012962 3a 4a -> 11a 14a - 0.016304 3a 4a -> 8a 15a - -0.016304 3a 4a -> 7a 16a - -0.029528 3a 4a -> 15a 16a - -0.012191 3a 4a -> 20a 23a - -0.010311 2a 3a -> 6a 15a - 0.016108 2a 3a -> 15a 18a - -0.010311 2a 4a -> 6a 16a - 0.016108 2a 4a -> 16a 18a - -0.010311 2a 5a -> 6a 17a - 0.016108 2a 5a -> 17a 18a - - ************************ 2025-07-07 12:20:23 ************************* - Normal termination of mrcc. - ********************************************************************** From 1bf2ce63ac6e8edf1ed65753c22e0b2a6c705dc8 Mon Sep 17 00:00:00 2001 From: Simran Bhalla Date: Fri, 22 Aug 2025 22:51:12 -0400 Subject: [PATCH 6/6] add pyscf-mrcc calculations for N/NR/AE/aCVTZ/CCSDT/, rename N/NR/PySCF-MRCC/AE/aCV2Z/CCSDT/pyscf-mrcc.out, update summary.txt --- N/NR/FC/pyscf-mrcc/.swp | Bin 0 -> 12288 bytes .../AE/aCV2Z/CCSDT/pyscf-mrcc.out} | 0 N/NR/PySCF-MRCC/AE/aCVTZ/CCSDT/pyscf-mrcc.out | 115556 +++++++++++++++ N/summary.txt | 16 +- 4 files changed, 115570 insertions(+), 2 deletions(-) create mode 100644 N/NR/FC/pyscf-mrcc/.swp rename N/NR/{AE/pyscf-mrcc/2z_UHF.txt => PySCF-MRCC/AE/aCV2Z/CCSDT/pyscf-mrcc.out} (100%) create mode 100644 N/NR/PySCF-MRCC/AE/aCVTZ/CCSDT/pyscf-mrcc.out diff --git a/N/NR/FC/pyscf-mrcc/.swp b/N/NR/FC/pyscf-mrcc/.swp new file mode 100644 index 0000000000000000000000000000000000000000..b09da826dcf6633de805868b3f1a560e9c2101e1 GIT binary patch literal 12288 zcmeI&Nw1q$6aZkSyGpIprc&3h?b6Bv8!)hlR3;lU*^D;cF_^(-9t>ua-<TE= zRW?y7owMNRT)6ihK8XbaA9c3s6a9?N9`VbE!>4fm`F+-=dE*s}m!U7_!fS3`_TSfi zaRE310wC}W1b(!!<>KR`{@0&>JpK0C{sw!(79aouAOHd&00JNY0w4ea--|$3y_&sy zH1osfhFe;oVzC1C~#fB*=900@8p2!H?xfB*>mPXyZJP1AZ$%p+J#n>=oD50=7* zl4o>=ePoW&dGZh^NDwP}L0y$nB8GfS(0;1rTB(j6F9($y={7eue2)pj5Gx8Ykvqn! z_Vc~s8x?t?c7cvv;wXzOpTKbWoLFrw2;k*tyLq@HLCrSQjhVb zAns>HYjnpAhC!2?F-ou0b@0^GSnE88lRA#v?DXcgRp6h^pmxwfV3{pRE^%g6I@C=o z)V$~Dv^VLGfcHI=5k+~KH)m>G{b8j8w$aZ4swwB1;>M)(;k4SX8 z*mkn&EjsGPlsWF4c`ualQqf7A;m!EI^5<03x@(qoRb$HZthajS% z=-0Gs0$CW%Wt9_5hHmt3h1R7nJJW_gcQu>2xA{I^aE|JV#bzwBc-|5CWZCzGDntBo zRnim9Y{El@l2c0u>p6q;OW#PN19jMO(oMKxJQ*qrftNCK>rSEM&}5=aQWXu#{?ytn z6<)}oOErY>70!L!kbwrYLnPeU@D8hrkUUPq^)_E}ms~TXJn0u2%Qak6yGt84b1nCb zBhIgnZC8>-7mKz!EiBWNOH#;B436KE5x38L)Ui9f+BBUQYNnO$`Zawz;hUT;98tZ| t*ZCk*c0z1*((D;qY8t{AWc}^ir%!+KKNrt_;$@llcbt1^_8gS?>|c|Z2 ******** +method = SymAdaptedUHF +initial guess = atom +damping factor = 0 +level_shift factor = 0 +DIIS = +diis_start_cycle = 1 +diis_space = 8 +diis_damp = 0 +SCF conv_tol = 1e-14 +SCF conv_tol_grad = None +SCF ddm_tol = 1e-15 +SCF max_cycles = 9999 +direct_scf = False +chkfile to save SCF result = out.chk +max_memory 4000 MB (current use 84 MB) +number electrons alpha = 5 beta = 2 +irrep_nelec {'Ag': 4, 'B3u': 1, 'B2u': 1, 'B1u': 1} +Freeze 7 electrons in irreps ['Ag', 'B3u', 'B2u', 'B1u'] + 0 free electrons in irreps B1g B2g B3g Au +cond(S) = 283.00558745830375 +Set gradient conv threshold to 1e-07 +Spherically averaged atomic HF for {'N'} + + +******** ******** +method = CustomAtomSphAverageRHF +initial guess = minao +damping factor = 0 +level_shift factor = 0 +DIIS = +diis_start_cycle = 1 +diis_space = 8 +diis_damp = 0 +SCF conv_tol = 1e-09 +SCF conv_tol_grad = None +SCF ddm_tol = 1e-10 +SCF max_cycles = 100 +direct_scf = False +chkfile to save SCF result = /tmp/tmpqi_njh87 +max_memory 4000 MB (current use 85 MB) +atom = N +Set gradient conv threshold to 3.16228e-05 +Initial guess from minao. +Nelec from initial guess = 6.999730054210381 +E1 = -74.24558939307263 E_coul = 20.45415300678947 +init E= -53.7914363862832 +l = 0 e_0 = -15.5403074 +l = 0 e_1 = -0.914582809 +l = 0 e_2 = 0.132204057 +l = 0 e_3 = 1.02697359 +l = 0 e_4 = 6.38213473 +l = 1 e_0 = -0.167446646 +l = 1 e_1 = 0.143764655 +l = 1 e_2 = 0.800227649 +l = 1 e_3 = 3.39538143 +l = 2 e_0 = 0.467820537 +l = 2 e_1 = 1.57544709 +l = 2 e_2 = 5.10063291 +l = 3 e_0 = 1.50256749 +l = 3 e_1 = 4.90501732 + CPU time for initialize scf 12.83 sec, wall time 2.91 sec +l = 0 e_0 = -15.5403074 +l = 0 e_1 = -0.914582809 +l = 0 e_2 = 0.132204057 +l = 0 e_3 = 1.02697359 +l = 0 e_4 = 6.38213473 +l = 1 e_0 = -0.167446646 +l = 1 e_1 = 0.143764655 +l = 1 e_2 = 0.800227649 +l = 1 e_3 = 3.39538143 +l = 2 e_0 = 0.467820537 +l = 2 e_1 = 1.57544709 +l = 2 e_2 = 5.10063291 +l = 3 e_0 = 1.50256749 +l = 3 e_1 = 4.90501732 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -72.58695425628369 E_coul = 18.749698234758494 +cycle= 1 E= -53.8372560215252 delta_E= -0.0458 |g|= 0 |ddm|= 0.383 + CPU time for cycle= 1 2.01 sec, wall time 0.40 sec +diis-norm(errvec)=0.286065 +diis-c [-0.08183317 1. ] +l = 0 e_0 = -15.9839933 +l = 0 e_1 = -1.09509745 +l = 0 e_2 = 0.112333513 +l = 0 e_3 = 0.92378952 +l = 0 e_4 = 6.13303782 +l = 1 e_0 = -0.315703902 +l = 1 e_1 = 0.131558138 +l = 1 e_2 = 0.718486461 +l = 1 e_3 = 3.15974111 +l = 2 e_0 = 0.44072648 +l = 2 e_1 = 1.47276702 +l = 2 e_2 = 4.86828777 +l = 3 e_0 = 1.4526009 +l = 3 e_1 = 4.73653615 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -73.4650192014998 E_coul = 19.618660707610307 +cycle= 2 E= -53.8463584938895 delta_E= -0.0091 |g|= 0 |ddm|= 0.197 + CPU time for cycle= 2 5.36 sec, wall time 0.89 sec +diis-norm(errvec)=0.124175 +diis-c [-0.00076045 0.29835375 0.70164625] +l = 0 e_0 = -15.8184872 +l = 0 e_1 = -1.03512116 +l = 0 e_2 = 0.118915548 +l = 0 e_3 = 0.957509539 +l = 0 e_4 = 6.22165363 +l = 1 e_0 = -0.261481898 +l = 1 e_1 = 0.13657784 +l = 1 e_2 = 0.748572238 +l = 1 e_3 = 3.24567736 +l = 2 e_0 = 0.450058331 +l = 2 e_1 = 1.50914476 +l = 2 e_2 = 4.95196893 +l = 3 e_0 = 1.46974225 +l = 3 e_1 = 4.79633599 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -73.16417758232097 E_coul = 19.31490899992231 +cycle= 3 E= -53.8492685823987 delta_E= -0.00291 |g|= 0 |ddm|= 0.0697 + CPU time for cycle= 3 5.08 sec, wall time 0.85 sec +diis-norm(errvec)=0.0120071 +diis-c [-3.11998283e-06 -1.02547672e-01 -1.32431054e-01 1.23497873e+00] +l = 0 e_0 = -15.8245973 +l = 0 e_1 = -1.03893311 +l = 0 e_2 = 0.118602099 +l = 0 e_3 = 0.955752179 +l = 0 e_4 = 6.21804225 +l = 1 e_0 = -0.263026238 +l = 1 e_1 = 0.136563335 +l = 1 e_2 = 0.747911537 +l = 1 e_3 = 3.2430298 +l = 2 e_0 = 0.449793398 +l = 2 e_1 = 1.50809256 +l = 2 e_2 = 4.94928123 +l = 3 e_0 = 1.46927805 +l = 3 e_1 = 4.79453061 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -73.17689745247569 E_coul = 19.327610543926497 +cycle= 4 E= -53.8492869085492 delta_E= -1.83e-05 |g|= 0 |ddm|= 0.0138 + CPU time for cycle= 4 5.10 sec, wall time 0.86 sec +diis-norm(errvec)=0.0010327 +diis-c [-3.92017757e-08 -5.33468026e-03 -3.45912919e-03 9.92049169e-03 + 9.98873318e-01] +l = 0 e_0 = -15.8253887 +l = 0 e_1 = -1.03941564 +l = 0 e_2 = 0.118482011 +l = 0 e_3 = 0.955381404 +l = 0 e_4 = 6.21744259 +l = 1 e_0 = -0.263364971 +l = 1 e_1 = 0.136492415 +l = 1 e_2 = 0.747608268 +l = 1 e_3 = 3.2424489 +l = 2 e_0 = 0.449654435 +l = 2 e_1 = 1.50773767 +l = 2 e_2 = 4.94866131 +l = 3 e_0 = 1.46903779 +l = 3 e_1 = 4.79400024 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -73.1788637618342 E_coul = 19.329576684302513 +cycle= 5 E= -53.8492870775317 delta_E= -1.69e-07 |g|= 0 |ddm|= 0.001 + CPU time for cycle= 5 4.99 sec, wall time 0.89 sec +diis-norm(errvec)=3.22412e-05 +diis-c [-1.09915799e-10 6.07295203e-04 6.56122147e-05 -9.03781063e-04 + -1.57976342e-01 1.15820722e+00] +l = 0 e_0 = -15.8253859 +l = 0 e_1 = -1.0394235 +l = 0 e_2 = 0.118474077 +l = 0 e_3 = 0.955370787 +l = 0 e_4 = 6.21743686 +l = 1 e_0 = -0.263367737 +l = 1 e_1 = 0.136488782 +l = 1 e_2 = 0.747598121 +l = 1 e_3 = 3.24244237 +l = 2 e_0 = 0.449646261 +l = 2 e_1 = 1.50772738 +l = 2 e_2 = 4.94865415 +l = 3 e_0 = 1.46902554 +l = 3 e_1 = 4.79398922 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -73.17884710531688 E_coul = 19.329560027363872 +cycle= 6 E= -53.849287077953 delta_E= -4.21e-10 |g|= 0 |ddm|= 6.52e-05 + CPU time for cycle= 6 4.28 sec, wall time 0.70 sec +diis-norm(errvec)=1.0382e-06 +diis-c [-1.41632409e-13 -1.66047630e-06 4.32234654e-05 -3.14339822e-04 + 8.85951083e-03 -7.73946129e-02 1.06880788e+00] +l = 0 e_0 = -15.8253868 +l = 0 e_1 = -1.03942442 +l = 0 e_2 = 0.118473941 +l = 0 e_3 = 0.95537066 +l = 0 e_4 = 6.21743635 +l = 1 e_0 = -0.263368376 +l = 1 e_1 = 0.136488782 +l = 1 e_2 = 0.747597916 +l = 1 e_3 = 3.24244183 +l = 2 e_0 = 0.44964602 +l = 2 e_1 = 1.507727 +l = 2 e_2 = 4.94865358 +l = 3 e_0 = 1.46902521 +l = 3 e_1 = 4.79398873 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -73.17884585892241 E_coul = 19.329558780968696 +cycle= 7 E= -53.8492870779537 delta_E= -7.11e-13 |g|= 0 |ddm|= 1.38e-06 + CPU time for cycle= 7 4.67 sec, wall time 0.71 sec +diis-norm(errvec)=1.24886e-07 +diis-c [-6.13324316e-16 1.49718688e-06 -7.57719022e-06 5.76859200e-05 + -2.04308565e-03 1.72158324e-02 -2.25739481e-01 1.21051513e+00] +l = 0 e_0 = -15.8253869 +l = 0 e_1 = -1.03942449 +l = 0 e_2 = 0.118473922 +l = 0 e_3 = 0.955370611 +l = 0 e_4 = 6.21743626 +l = 1 e_0 = -0.263368445 +l = 1 e_1 = 0.136488775 +l = 1 e_2 = 0.747597874 +l = 1 e_3 = 3.24244174 +l = 2 e_0 = 0.449645994 +l = 2 e_1 = 1.50772695 +l = 2 e_2 = 4.94865349 +l = 3 e_0 = 1.46902517 +l = 3 e_1 = 4.79398866 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -73.1788459741828 E_coul = 19.32955889622911 +cycle= 8 E= -53.8492870779537 delta_E= 2.13e-14 |g|= 0 |ddm|= 1.29e-07 + CPU time for cycle= 8 5.17 sec, wall time 1.32 sec +diis-norm(errvec)=2.92398e-09 +Linear dependence found in DIIS error vectors. +diis-c [-1.05553570e-15 5.77254532e-07 -2.92824642e-06 2.23443488e-05 + -7.90022035e-04 6.66264302e-03 -8.67008126e-02 4.78659290e-01 + 6.02148908e-01] +l = 0 e_0 = -15.8253869 +l = 0 e_1 = -1.03942449 +l = 0 e_2 = 0.118473922 +l = 0 e_3 = 0.955370611 +l = 0 e_4 = 6.21743626 +l = 1 e_0 = -0.263368444 +l = 1 e_1 = 0.136488775 +l = 1 e_2 = 0.747597874 +l = 1 e_3 = 3.24244174 +l = 2 e_0 = 0.449645994 +l = 2 e_1 = 1.50772695 +l = 2 e_2 = 4.94865349 +l = 3 e_0 = 1.46902517 +l = 3 e_1 = 4.79398866 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -73.17884597242549 E_coul = 19.329558894471756 +cycle= 9 E= -53.8492870779537 delta_E= -3.55e-14 |g|= 0 |ddm|= 1.33e-09 + CPU time for cycle= 9 5.05 sec, wall time 0.80 sec +diis-norm(errvec)=1.27379e-09 +Linear dependence found in DIIS error vectors. +diis-c [-9.78920818e-16 3.77501654e-01 -2.23229339e-06 1.72232957e-05 + -4.73172176e-04 4.09737062e-03 -5.73872897e-02 2.99319679e-01 + 3.76926767e-01] +l = 0 e_0 = -15.8253869 +l = 0 e_1 = -1.03942449 +l = 0 e_2 = 0.118473922 +l = 0 e_3 = 0.955370612 +l = 0 e_4 = 6.21743626 +l = 1 e_0 = -0.263368444 +l = 1 e_1 = 0.136488775 +l = 1 e_2 = 0.747597875 +l = 1 e_3 = 3.24244174 +l = 2 e_0 = 0.449645994 +l = 2 e_1 = 1.50772695 +l = 2 e_2 = 4.94865349 +l = 3 e_0 = 1.46902517 +l = 3 e_1 = 4.79398866 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -73.17884596949378 E_coul = 19.329558891540103 +cycle= 10 E= -53.8492870779537 delta_E= 5.68e-14 |g|= 0 |ddm|= 9.51e-10 + CPU time for cycle= 10 4.28 sec, wall time 0.77 sec +diis-norm(errvec)=1.11239e-09 +Linear dependence found in DIIS error vectors. +diis-c [-4.01842442e-16 2.55290813e-01 2.55384950e-01 6.73247056e-07 + -2.94751110e-05 3.19538134e-04 -1.03622959e-02 2.44003716e-01 + 2.55392081e-01] +l = 0 e_0 = -15.8253869 +l = 0 e_1 = -1.03942449 +l = 0 e_2 = 0.118473922 +l = 0 e_3 = 0.955370613 +l = 0 e_4 = 6.21743626 +l = 1 e_0 = -0.263368442 +l = 1 e_1 = 0.136488775 +l = 1 e_2 = 0.747597875 +l = 1 e_3 = 3.24244174 +l = 2 e_0 = 0.449645994 +l = 2 e_1 = 1.50772695 +l = 2 e_2 = 4.94865349 +l = 3 e_0 = 1.46902517 +l = 3 e_1 = 4.79398866 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -73.17884596889137 E_coul = 19.329558890937673 +cycle= 11 E= -53.8492870779537 delta_E= -1.42e-14 |g|= 0 |ddm|= 3.28e-09 + CPU time for cycle= 11 4.79 sec, wall time 0.80 sec +diis-norm(errvec)=3.76255e-09 +Linear dependence found in DIIS error vectors. +diis-c [-1.19936351e-16 2.03523547e-01 2.03598394e-01 2.03341499e-01 + -1.80237975e-05 2.60320770e-04 -8.64451191e-03 1.94335230e-01 + 2.03603545e-01] +l = 0 e_0 = -15.8253869 +l = 0 e_1 = -1.03942449 +l = 0 e_2 = 0.118473922 +l = 0 e_3 = 0.955370612 +l = 0 e_4 = 6.21743626 +l = 1 e_0 = -0.263368443 +l = 1 e_1 = 0.136488775 +l = 1 e_2 = 0.747597875 +l = 1 e_3 = 3.24244174 +l = 2 e_0 = 0.449645994 +l = 2 e_1 = 1.50772695 +l = 2 e_2 = 4.94865349 +l = 3 e_0 = 1.46902517 +l = 3 e_1 = 4.79398866 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -73.17884597167304 E_coul = 19.329558893719337 +cycle= 12 E= -53.8492870779537 delta_E= -1.42e-14 |g|= 0 |ddm|= 1.84e-09 + CPU time for cycle= 12 5.08 sec, wall time 1.20 sec +diis-norm(errvec)=2.39349e-09 +Linear dependence found in DIIS error vectors. +diis-c [-3.67628952e-16 1.70774915e-01 1.70773301e-01 1.70466625e-01 + 1.70592004e-01 1.47613641e-04 -1.15536484e-02 1.57889848e-01 + 1.70909343e-01] +l = 0 e_0 = -15.8253869 +l = 0 e_1 = -1.03942449 +l = 0 e_2 = 0.118473922 +l = 0 e_3 = 0.95537061 +l = 0 e_4 = 6.21743625 +l = 1 e_0 = -0.263368446 +l = 1 e_1 = 0.136488774 +l = 1 e_2 = 0.747597873 +l = 1 e_3 = 3.24244174 +l = 2 e_0 = 0.449645993 +l = 2 e_1 = 1.50772695 +l = 2 e_2 = 4.94865348 +l = 3 e_0 = 1.46902517 +l = 3 e_1 = 4.79398865 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -73.17884598750022 E_coul = 19.3295589095465 +cycle= 13 E= -53.8492870779537 delta_E= -2.13e-14 |g|= 0 |ddm|= 3.64e-09 + CPU time for cycle= 13 5.19 sec, wall time 0.82 sec +diis-norm(errvec)=6.5818e-09 +Linear dependence found in DIIS error vectors. +diis-c [-3.63430817e-16 1.45221939e-01 1.45180429e-01 1.45003229e-01 + 1.45096051e-01 1.45522993e-01 -7.60134386e-03 1.36222887e-01 + 1.45353815e-01] +l = 0 e_0 = -15.8253869 +l = 0 e_1 = -1.03942449 +l = 0 e_2 = 0.118473922 +l = 0 e_3 = 0.95537061 +l = 0 e_4 = 6.21743625 +l = 1 e_0 = -0.263368446 +l = 1 e_1 = 0.136488774 +l = 1 e_2 = 0.747597873 +l = 1 e_3 = 3.24244174 +l = 2 e_0 = 0.449645993 +l = 2 e_1 = 1.50772695 +l = 2 e_2 = 4.94865348 +l = 3 e_0 = 1.46902517 +l = 3 e_1 = 4.79398865 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -73.17884598413819 E_coul = 19.329558906184502 +cycle= 14 E= -53.8492870779537 delta_E= 3.55e-14 |g|= 0 |ddm|= 8.86e-10 + CPU time for cycle= 14 4.44 sec, wall time 0.78 sec +diis-norm(errvec)=5.36678e-09 +Linear dependence found in DIIS error vectors. +diis-c [1.90921713e-16 1.40978114e-01 1.40485711e-01 1.37476311e-01 + 1.39192977e-01 1.45506429e-01 1.44495930e-01 1.02378030e-02 + 1.41626725e-01] +l = 0 e_0 = -15.8253869 +l = 0 e_1 = -1.03942449 +l = 0 e_2 = 0.118473922 +l = 0 e_3 = 0.955370612 +l = 0 e_4 = 6.21743626 +l = 1 e_0 = -0.263368444 +l = 1 e_1 = 0.136488775 +l = 1 e_2 = 0.747597875 +l = 1 e_3 = 3.24244174 +l = 2 e_0 = 0.449645994 +l = 2 e_1 = 1.50772695 +l = 2 e_2 = 4.94865349 +l = 3 e_0 = 1.46902517 +l = 3 e_1 = 4.79398866 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -73.17884597123495 E_coul = 19.329558893281256 +cycle= 15 E= -53.8492870779537 delta_E= 0 |g|= 0 |ddm|= 2.63e-09 + CPU time for cycle= 15 4.99 sec, wall time 0.80 sec +diis-norm(errvec)=6.24067e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +l = 0 e_0 = -15.8253869 +l = 0 e_1 = -1.03942449 +l = 0 e_2 = 0.118473922 +l = 0 e_3 = 0.955370612 +l = 0 e_4 = 6.21743626 +l = 1 e_0 = -0.263368444 +l = 1 e_1 = 0.136488775 +l = 1 e_2 = 0.747597875 +l = 1 e_3 = 3.24244174 +l = 2 e_0 = 0.449645994 +l = 2 e_1 = 1.50772695 +l = 2 e_2 = 4.94865349 +l = 3 e_0 = 1.46902517 +l = 3 e_1 = 4.79398866 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -73.17884597062861 E_coul = 19.329558892674925 +cycle= 16 E= -53.8492870779537 delta_E= 0 |g|= 0 |ddm|= 2.16e-10 + CPU time for cycle= 16 5.13 sec, wall time 0.89 sec +diis-norm(errvec)=6.90098e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +l = 0 e_0 = -15.8253869 +l = 0 e_1 = -1.03942449 +l = 0 e_2 = 0.118473922 +l = 0 e_3 = 0.955370612 +l = 0 e_4 = 6.21743626 +l = 1 e_0 = -0.263368444 +l = 1 e_1 = 0.136488775 +l = 1 e_2 = 0.747597874 +l = 1 e_3 = 3.24244174 +l = 2 e_0 = 0.449645994 +l = 2 e_1 = 1.50772695 +l = 2 e_2 = 4.94865349 +l = 3 e_0 = 1.46902517 +l = 3 e_1 = 4.79398866 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -73.17884597087988 E_coul = 19.329558892926205 +cycle= 17 E= -53.8492870779537 delta_E= 1.42e-14 |g|= 0 |ddm|= 6.37e-11 + CPU time for cycle= 17 4.90 sec, wall time 1.14 sec +l = 0 e_0 = -15.8253869 +l = 0 e_1 = -1.03942449 +l = 0 e_2 = 0.118473922 +l = 0 e_3 = 0.955370611 +l = 0 e_4 = 6.21743626 +l = 1 e_0 = -0.263368444 +l = 1 e_1 = 0.136488775 +l = 1 e_2 = 0.747597874 +l = 1 e_3 = 3.24244174 +l = 2 e_0 = 0.449645994 +l = 2 e_1 = 1.50772695 +l = 2 e_2 = 4.94865349 +l = 3 e_0 = 1.46902517 +l = 3 e_1 = 4.79398866 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -73.17884597253673 E_coul = 19.32955889458303 +Extra cycle E= -53.8492870779537 delta_E= -2.84e-14 |g|= 0 |ddm|= 6.37e-11 + CPU time for scf_cycle 95.24 sec, wall time 17.82 sec + CPU time for SCF 95.24 sec, wall time 17.82 sec +Atomic HF for atom N converged. SCF energy = -53.8492870779537 + +Atom N, E = -53.849287078 +Nelec from initial guess = (np.float64(3.499999999999999), np.float64(3.499999999999999)) +E1 = -73.17884597253673 Ecoul = 19.329558894583027 +init E= -53.8492870779537 + CPU time for initialize scf 104.20 sec, wall time 19.49 sec +alpha HOMO (B2u) = -0.26336844381999 LUMO (Ag) = 0.118473921998038 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.03942449011666 LUMO = 0.118473921998038 + mo_energy = [-15.82538694 -1.03942449 0.11847392 0.44964599 0.44964599 + 0.95537061 1.50772695 1.50772695 4.94865349 4.94865349 + 6.21743626] +alpha-B1g nocc = 0 + mo_energy = [0.44964599 1.50772695 4.94865349] +alpha-B2g nocc = 0 + mo_energy = [0.44964599 1.50772695 4.94865349] +alpha-B3g nocc = 0 + mo_energy = [0.44964599 1.50772695 4.94865349] +alpha-Au nocc = 0 + mo_energy = [1.46902517 4.79398866] +alpha-B1u nocc = 1 HOMO = -0.263368443819992 LUMO = 0.136488774641725 + mo_energy = [-0.26336844 0.13648877 0.74759787 1.46902517 1.46902517 3.24244174 + 4.79398866 4.79398866] +alpha-B2u nocc = 1 HOMO = -0.26336844381999 LUMO = 0.136488774641727 + mo_energy = [-0.26336844 0.13648877 0.74759787 1.46902517 1.46902517 3.24244174 + 4.79398866 4.79398866] +alpha-B3u nocc = 1 HOMO = -0.263368443819993 LUMO = 0.136488774641726 + mo_energy = [-0.26336844 0.13648877 0.74759787 1.46902517 1.46902517 3.24244174 + 4.79398866 4.79398866] +beta-Ag nocc = 2 HOMO = -1.03942449011666 LUMO = 0.118473921998038 + mo_energy = [-15.82538694 -1.03942449 0.11847392 0.44964599 0.44964599 + 0.95537061 1.50772695 1.50772695 4.94865349 4.94865349 + 6.21743626] +beta-B1g nocc = 0 + mo_energy = [0.44964599 1.50772695 4.94865349] +beta-B2g nocc = 0 + mo_energy = [0.44964599 1.50772695 4.94865349] +beta-B3g nocc = 0 + mo_energy = [0.44964599 1.50772695 4.94865349] +beta-Au nocc = 0 + mo_energy = [1.46902517 4.79398866] +beta-B1u nocc = 0 + mo_energy = [-0.26336844 0.13648877 0.74759787 1.46902517 1.46902517 3.24244174 + 4.79398866 4.79398866] +beta-B2u nocc = 0 + mo_energy = [-0.26336844 0.13648877 0.74759787 1.46902517 1.46902517 3.24244174 + 4.79398866 4.79398866] +beta-B3u nocc = 0 + mo_energy = [-0.26336844 0.13648877 0.74759787 1.46902517 1.46902517 3.24244174 + 4.79398866 4.79398866] +multiplicity = 3.75 2S+1 = 4 +E1 = -73.17884597165254 Ecoul = 18.81443592511056 +cycle= 1 E= -54.364410046542 delta_E= -0.515 |g|= 0.181 |ddm|= 0.408 + CPU time for cycle= 1 5.50 sec, wall time 1.13 sec +diis-norm(errvec)=0.255495 +diis-c [-0.06527747 1. ] +alpha HOMO (B2u) = -0.616297237605534 LUMO (Ag) = 0.10529297912451 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.23104827712374 LUMO = 0.10529297912451 + mo_energy = [-15.86138395 -1.23104828 0.10529298 0.42743145 0.42743145 + 0.91233768 1.44324273 1.44324273 4.87903692 4.87903692 + 6.17618411] +alpha-B1g nocc = 0 + mo_energy = [0.42743145 1.44324273 4.87903692] +alpha-B2g nocc = 0 + mo_energy = [0.42743145 1.44324273 4.87903692] +alpha-B3g nocc = 0 + mo_energy = [0.42743145 1.44324273 4.87903692] +alpha-Au nocc = 0 + mo_energy = [1.4476729 4.7503162] +alpha-B1u nocc = 1 HOMO = -0.616297237605535 LUMO = 0.124306515591963 + mo_energy = [-0.61629724 0.12430652 0.69570146 1.4476729 1.4476729 3.17863436 + 4.7503162 4.7503162 ] +alpha-B2u nocc = 1 HOMO = -0.616297237605534 LUMO = 0.124306515591963 + mo_energy = [-0.61629724 0.12430652 0.69570146 1.4476729 1.4476729 3.17863436 + 4.7503162 4.7503162 ] +alpha-B3u nocc = 1 HOMO = -0.616297237605534 LUMO = 0.124306515591964 + mo_energy = [-0.61629724 0.12430652 0.69570146 1.4476729 1.4476729 3.17863436 + 4.7503162 4.7503162 ] +beta-Ag nocc = 2 HOMO = -0.848140066765448 LUMO = 0.131058617039839 + mo_energy = [-15.78969613 -0.84814007 0.13105862 0.47047334 0.47047334 + 0.99941448 1.57276882 1.57276882 5.01909959 5.01909959 + 6.25891929] +beta-B1g nocc = 0 + mo_energy = [0.47047334 1.57276882 5.01909959] +beta-B2g nocc = 0 + mo_energy = [0.47047334 1.57276882 5.01909959] +beta-B3g nocc = 0 + mo_energy = [0.47047334 1.57276882 5.01909959] +beta-Au nocc = 0 + mo_energy = [1.49025456 4.83778399] +beta-B1u nocc = 0 + mo_energy = [0.04436718 0.17814275 0.81376602 1.49025456 1.49025456 3.30769884 + 4.83778399 4.83778399] +beta-B2u nocc = 0 + mo_energy = [0.04436718 0.17814275 0.81376602 1.49025456 1.49025456 3.30769884 + 4.83778399 4.83778399] +beta-B3u nocc = 0 + mo_energy = [0.04436718 0.17814275 0.81376602 1.49025456 1.49025456 3.30769884 + 4.83778399 4.83778399] +multiplicity = 3.7507119 2S+1 = 4.0003559 +E1 = -73.96251319682267 Ecoul = 19.56568659753549 +cycle= 2 E= -54.3968265992872 delta_E= -0.0324 |g|= 0.0731 |ddm|= 0.176 + CPU time for cycle= 2 10.99 sec, wall time 2.01 sec +diis-norm(errvec)=0.103316 +diis-c [-0.01043972 0.06137333 0.93862667] +alpha HOMO (B1u) = -0.566785805151192 LUMO (Ag) = 0.117837161268249 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16402438699831 LUMO = 0.117837161268249 + mo_energy = [-15.67309132 -1.16402439 0.11783716 0.44546418 0.44546418 + 0.95624443 1.48763125 1.48763125 4.97244837 4.97244837 + 6.28079464] +alpha-B1g nocc = 0 + mo_energy = [0.44546418 1.48763125 4.97244837] +alpha-B2g nocc = 0 + mo_energy = [0.44546418 1.48763125 4.97244837] +alpha-B3g nocc = 0 + mo_energy = [0.44546418 1.48763125 4.97244837] +alpha-Au nocc = 0 + mo_energy = [1.47404905 4.8228557 ] +alpha-B1u nocc = 1 HOMO = -0.566785805151192 LUMO = 0.129338816216866 + mo_energy = [-0.56678581 0.12933882 0.72569274 1.47404905 1.47404905 3.27296007 + 4.8228557 4.8228557 ] +alpha-B2u nocc = 1 HOMO = -0.566785805151193 LUMO = 0.129338816216865 + mo_energy = [-0.56678581 0.12933882 0.72569274 1.47404905 1.47404905 3.27296007 + 4.8228557 4.8228557 ] +alpha-B3u nocc = 1 HOMO = -0.566785805151193 LUMO = 0.129338816216866 + mo_energy = [-0.56678581 0.12933882 0.72569274 1.47404905 1.47404905 3.27296007 + 4.8228557 4.8228557 ] +beta-Ag nocc = 2 HOMO = -0.751347061638439 LUMO = 0.137948673677915 + mo_energy = [-15.59060429 -0.75134706 0.13794867 0.47818172 0.47818172 + 1.0509465 1.62166036 1.62166036 5.13466622 5.13466622 + 6.37642647] +beta-B1g nocc = 0 + mo_energy = [0.47818172 1.62166036 5.13466622] +beta-B2g nocc = 0 + mo_energy = [0.47818172 1.62166036 5.13466622] +beta-B3g nocc = 0 + mo_energy = [0.47818172 1.62166036 5.13466622] +beta-Au nocc = 0 + mo_energy = [1.51076833 4.91837853] +beta-B1u nocc = 0 + mo_energy = [0.07605959 0.22014065 0.8719569 1.51076833 1.51076833 3.42446717 + 4.91837853 4.91837853] +beta-B2u nocc = 0 + mo_energy = [0.07605959 0.22014065 0.8719569 1.51076833 1.51076833 3.42446717 + 4.91837853 4.91837853] +beta-B3u nocc = 0 + mo_energy = [0.07605959 0.22014065 0.8719569 1.51076833 1.51076833 3.42446717 + 4.91837853 4.91837853] +multiplicity = 3.7532258 2S+1 = 4.0016126 +E1 = -73.90766865467111 Ecoul = 19.507375253954393 +cycle= 3 E= -54.4002934007167 delta_E= -0.00347 |g|= 0.0252 |ddm|= 0.103 + CPU time for cycle= 3 10.89 sec, wall time 2.11 sec +diis-norm(errvec)=0.035686 +diis-c [-4.25938087e-04 -9.09096977e-02 -2.63329092e-01 1.35423879e+00] +alpha HOMO (B2u) = -0.568632550208997 LUMO (Ag) = 0.12109442275923 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16042838392856 LUMO = 0.12109442275923 + mo_energy = [-15.66934248 -1.16042838 0.12109442 0.45025809 0.45025809 + 0.96226918 1.4927433 1.4927433 4.97807514 4.97807514 + 6.28713723] +alpha-B1g nocc = 0 + mo_energy = [0.45025809 1.4927433 4.97807514] +alpha-B2g nocc = 0 + mo_energy = [0.45025809 1.4927433 4.97807514] +alpha-B3g nocc = 0 + mo_energy = [0.45025809 1.4927433 4.97807514] +alpha-Au nocc = 0 + mo_energy = [1.48002238 4.83039206] +alpha-B1u nocc = 1 HOMO = -0.568632550208997 LUMO = 0.130111678256676 + mo_energy = [-0.56863255 0.13011168 0.72837242 1.48002238 1.48002238 3.27780457 + 4.83039206 4.83039206] +alpha-B2u nocc = 1 HOMO = -0.568632550208997 LUMO = 0.130111678256676 + mo_energy = [-0.56863255 0.13011168 0.72837242 1.48002238 1.48002238 3.27780457 + 4.83039206 4.83039206] +alpha-B3u nocc = 1 HOMO = -0.568632550208998 LUMO = 0.130111678256676 + mo_energy = [-0.56863255 0.13011168 0.72837242 1.48002238 1.48002238 3.27780457 + 4.83039206 4.83039206] +beta-Ag nocc = 2 HOMO = -0.728959691517839 LUMO = 0.140561575758865 + mo_energy = [-15.5827803 -0.72895969 0.14056158 0.4792097 0.4792097 + 1.06403147 1.62897218 1.62897218 5.14820386 5.14820386 + 6.38992814] +beta-B1g nocc = 0 + mo_energy = [0.4792097 1.62897218 5.14820386] +beta-B2g nocc = 0 + mo_energy = [0.4792097 1.62897218 5.14820386] +beta-B3g nocc = 0 + mo_energy = [0.4792097 1.62897218 5.14820386] +beta-Au nocc = 0 + mo_energy = [1.51444096 4.92942904] +beta-B1u nocc = 0 + mo_energy = [0.07792862 0.22651161 0.88120884 1.51444096 1.51444096 3.43429733 + 4.92942904 4.92942904] +beta-B2u nocc = 0 + mo_energy = [0.07792862 0.22651161 0.88120884 1.51444096 1.51444096 3.43429733 + 4.92942904 4.92942904] +beta-B3u nocc = 0 + mo_energy = [0.07792862 0.22651161 0.88120884 1.51444096 1.51444096 3.43429733 + 4.92942904 4.92942904] +multiplicity = 3.7564314 2S+1 = 4.0032144 +E1 = -73.93649713313336 Ecoul = 19.53536522772898 +cycle= 4 E= -54.4011319054044 delta_E= -0.000839 |g|= 0.00541 |ddm|= 0.0664 + CPU time for cycle= 4 11.23 sec, wall time 2.20 sec +diis-norm(errvec)=0.00764484 +diis-c [-1.33214872e-05 1.27771990e-02 8.98404342e-02 -4.83102790e-01 + 1.38048516e+00] +alpha HOMO (B3u) = -0.570770479856805 LUMO (Ag) = 0.120694793006779 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16339672597901 LUMO = 0.120694793006779 + mo_energy = [-15.67258366 -1.16339673 0.12069479 0.45000272 0.45000272 + 0.96070511 1.49144634 1.49144634 4.97496526 4.97496526 + 6.28437982] +alpha-B1g nocc = 0 + mo_energy = [0.45000272 1.49144634 4.97496526] +alpha-B2g nocc = 0 + mo_energy = [0.45000272 1.49144634 4.97496526] +alpha-B3g nocc = 0 + mo_energy = [0.45000272 1.49144634 4.97496526] +alpha-Au nocc = 0 + mo_energy = [1.4793641 4.82806473] +alpha-B1u nocc = 1 HOMO = -0.570770479856805 LUMO = 0.129701748664085 + mo_energy = [-0.57077048 0.12970175 0.72688251 1.4793641 1.4793641 3.27522344 + 4.82806473 4.82806473] +alpha-B2u nocc = 1 HOMO = -0.570770479856807 LUMO = 0.129701748664086 + mo_energy = [-0.57077048 0.12970175 0.72688251 1.4793641 1.4793641 3.27522344 + 4.82806473 4.82806473] +alpha-B3u nocc = 1 HOMO = -0.570770479856805 LUMO = 0.129701748664086 + mo_energy = [-0.57077048 0.12970175 0.72688251 1.4793641 1.4793641 3.27522344 + 4.82806473 4.82806473] +beta-Ag nocc = 2 HOMO = -0.7271461044384 LUMO = 0.140606590632685 + mo_energy = [-15.58317128 -0.7271461 0.14060659 0.47852724 0.47852724 + 1.06411724 1.62734283 1.62734283 5.1465183 5.1465183 + 6.38943349] +beta-B1g nocc = 0 + mo_energy = [0.47852724 1.62734283 5.1465183 ] +beta-B2g nocc = 0 + mo_energy = [0.47852724 1.62734283 5.1465183 ] +beta-B3g nocc = 0 + mo_energy = [0.47852724 1.62734283 5.1465183 ] +beta-Au nocc = 0 + mo_energy = [1.51327708 4.92739849] +beta-B1u nocc = 0 + mo_energy = [0.07701376 0.22571899 0.88060035 1.51327708 1.51327708 3.43262691 + 4.92739849 4.92739849] +beta-B2u nocc = 0 + mo_energy = [0.07701376 0.22571899 0.88060035 1.51327708 1.51327708 3.43262691 + 4.92739849 4.92739849] +beta-B3u nocc = 0 + mo_energy = [0.07701376 0.22571899 0.88060035 1.51327708 1.51327708 3.43262691 + 4.92739849 4.92739849] +multiplicity = 3.7575172 2S+1 = 4.0037568 +E1 = -73.94503336899379 Ecoul = 19.54387144809179 +cycle= 5 E= -54.401161920902 delta_E= -3e-05 |g|= 0.000586 |ddm|= 0.0127 + CPU time for cycle= 5 11.11 sec, wall time 2.00 sec +diis-norm(errvec)=0.000829354 +diis-c [-9.37306187e-08 7.19791986e-05 -1.39988920e-02 7.27008283e-02 + -2.85795283e-01 1.22702137e+00] +alpha HOMO (B3u) = -0.570744442554519 LUMO (Ag) = 0.120650358013792 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16358426814376 LUMO = 0.120650358013792 + mo_energy = [-15.67239114 -1.16358427 0.12065036 0.44998285 0.44998285 + 0.96062615 1.49150655 1.49150655 4.97505375 4.97505375 + 6.28439127] +alpha-B1g nocc = 0 + mo_energy = [0.44998285 1.49150655 4.97505375] +alpha-B2g nocc = 0 + mo_energy = [0.44998285 1.49150655 4.97505375] +alpha-B3g nocc = 0 + mo_energy = [0.44998285 1.49150655 4.97505375] +alpha-Au nocc = 0 + mo_energy = [1.47935777 4.82812731] +alpha-B1u nocc = 1 HOMO = -0.570744442554521 LUMO = 0.129723218013898 + mo_energy = [-0.57074444 0.12972322 0.72690714 1.47935777 1.47935777 3.27535543 + 4.82812731 4.82812731] +alpha-B2u nocc = 1 HOMO = -0.570744442554521 LUMO = 0.129723218013898 + mo_energy = [-0.57074444 0.12972322 0.72690714 1.47935777 1.47935777 3.27535543 + 4.82812731 4.82812731] +alpha-B3u nocc = 1 HOMO = -0.570744442554519 LUMO = 0.129723218013898 + mo_energy = [-0.57074444 0.12972322 0.72690714 1.47935777 1.47935777 3.27535543 + 4.82812731 4.82812731] +beta-Ag nocc = 2 HOMO = -0.726951402308486 LUMO = 0.140629531491703 + mo_energy = [-15.58270682 -0.7269514 0.14062953 0.47850063 0.47850063 + 1.06426388 1.62734554 1.62734554 5.14672176 5.14672176 + 6.38971483] +beta-B1g nocc = 0 + mo_energy = [0.47850063 1.62734554 5.14672176] +beta-B2g nocc = 0 + mo_energy = [0.47850063 1.62734554 5.14672176] +beta-B3g nocc = 0 + mo_energy = [0.47850063 1.62734554 5.14672176] +beta-Au nocc = 0 + mo_energy = [1.51323796 4.92747217] +beta-B1u nocc = 0 + mo_energy = [0.07700591 0.22577995 0.88070636 1.51323796 1.51323796 3.43280907 + 4.92747217 4.92747217] +beta-B2u nocc = 0 + mo_energy = [0.07700591 0.22577995 0.88070636 1.51323796 1.51323796 3.43280907 + 4.92747217 4.92747217] +beta-B3u nocc = 0 + mo_energy = [0.07700591 0.22577995 0.88070636 1.51323796 1.51323796 3.43280907 + 4.92747217 4.92747217] +multiplicity = 3.7576123 2S+1 = 4.0038044 +E1 = -73.94445924983701 Ecoul = 19.54329701080499 +cycle= 6 E= -54.401162239032 delta_E= -3.18e-07 |g|= 3.89e-05 |ddm|= 0.00108 + CPU time for cycle= 6 11.29 sec, wall time 1.93 sec +diis-norm(errvec)=5.49644e-05 +diis-c [-2.43555269e-10 -3.65323321e-05 1.99003284e-03 -9.82716237e-03 + 3.96520205e-02 -2.10977712e-01 1.17919935e+00] +alpha HOMO (B1u) = -0.570742692735194 LUMO (Ag) = 0.120646371022908 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636016388626 LUMO = 0.120646371022908 + mo_energy = [-15.67239036 -1.16360164 0.12064637 0.44998131 0.44998131 + 0.96061949 1.4915078 1.4915078 4.97505319 4.97505319 + 6.28438551] +alpha-B1g nocc = 0 + mo_energy = [0.44998131 1.4915078 4.97505319] +alpha-B2g nocc = 0 + mo_energy = [0.44998131 1.4915078 4.97505319] +alpha-B3g nocc = 0 + mo_energy = [0.44998131 1.4915078 4.97505319] +alpha-Au nocc = 0 + mo_energy = [1.47935768 4.82812776] +alpha-B1u nocc = 1 HOMO = -0.570742692735194 LUMO = 0.12972304204772 + mo_energy = [-0.57074269 0.12972304 0.72690893 1.47935768 1.47935768 3.27536036 + 4.82812776 4.82812776] +alpha-B2u nocc = 1 HOMO = -0.570742692735194 LUMO = 0.129723042047721 + mo_energy = [-0.57074269 0.12972304 0.72690893 1.47935768 1.47935768 3.27536036 + 4.82812776 4.82812776] +alpha-B3u nocc = 1 HOMO = -0.570742692735194 LUMO = 0.129723042047721 + mo_energy = [-0.57074269 0.12972304 0.72690893 1.47935768 1.47935768 3.27536036 + 4.82812776 4.82812776] +beta-Ag nocc = 2 HOMO = -0.726945518324506 LUMO = 0.140628895782832 + mo_energy = [-15.58271178 -0.72694552 0.1406289 0.47849935 0.47849935 + 1.06426211 1.62734529 1.62734529 5.14672417 5.14672417 + 6.38971447] +beta-B1g nocc = 0 + mo_energy = [0.47849935 1.62734529 5.14672417] +beta-B2g nocc = 0 + mo_energy = [0.47849935 1.62734529 5.14672417] +beta-B3g nocc = 0 + mo_energy = [0.47849935 1.62734529 5.14672417] +beta-Au nocc = 0 + mo_energy = [1.51323576 4.92747471] +beta-B1u nocc = 0 + mo_energy = [0.0770063 0.22577971 0.88070673 1.51323576 1.51323576 3.43280798 + 4.92747471 4.92747471] +beta-B2u nocc = 0 + mo_energy = [0.0770063 0.22577971 0.88070673 1.51323576 1.51323576 3.43280798 + 4.92747471 4.92747471] +beta-B3u nocc = 0 + mo_energy = [0.0770063 0.22577971 0.88070673 1.51323576 1.51323576 3.43280798 + 4.92747471 4.92747471] +multiplicity = 3.7576151 2S+1 = 4.0038057 +E1 = -73.94445417414006 Ecoul = 19.54329193389117 +cycle= 7 E= -54.4011622402489 delta_E= -1.22e-09 |g|= 1.76e-06 |ddm|= 8.77e-05 + CPU time for cycle= 7 11.27 sec, wall time 1.78 sec +diis-norm(errvec)=2.48321e-06 +diis-c [-1.71664248e-12 3.24630675e-06 -2.60395985e-04 1.25388296e-03 + -4.97724431e-03 2.70088266e-02 -1.66758031e-01 1.14372972e+00] +alpha HOMO (B3u) = -0.570741318796716 LUMO (Ag) = 0.120646351289687 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16360085978605 LUMO = 0.120646351289687 + mo_energy = [-15.67238897 -1.16360086 0.12064635 0.44998151 0.44998151 + 0.96061999 1.4915085 1.4915085 4.97505435 4.97505435 + 6.28438654] +alpha-B1g nocc = 0 + mo_energy = [0.44998151 1.4915085 4.97505435] +alpha-B2g nocc = 0 + mo_energy = [0.44998151 1.4915085 4.97505435] +alpha-B3g nocc = 0 + mo_energy = [0.44998151 1.4915085 4.97505435] +alpha-Au nocc = 0 + mo_energy = [1.47935808 4.82812876] +alpha-B1u nocc = 1 HOMO = -0.570741318796717 LUMO = 0.129722935996442 + mo_energy = [-0.57074132 0.12972294 0.7269091 1.47935808 1.47935808 3.27536154 + 4.82812876 4.82812876] +alpha-B2u nocc = 1 HOMO = -0.570741318796719 LUMO = 0.129722935996442 + mo_energy = [-0.57074132 0.12972294 0.7269091 1.47935808 1.47935808 3.27536154 + 4.82812876 4.82812876] +alpha-B3u nocc = 1 HOMO = -0.570741318796716 LUMO = 0.129722935996441 + mo_energy = [-0.57074132 0.12972294 0.7269091 1.47935808 1.47935808 3.27536154 + 4.82812876 4.82812876] +beta-Ag nocc = 2 HOMO = -0.726945557362678 LUMO = 0.140629004267991 + mo_energy = [-15.5827099 -0.72694556 0.140629 0.47849952 0.47849952 + 1.06426317 1.62734585 1.62734585 5.14672552 5.14672552 + 6.38971572] +beta-B1g nocc = 0 + mo_energy = [0.47849952 1.62734585 5.14672552] +beta-B2g nocc = 0 + mo_energy = [0.47849952 1.62734585 5.14672552] +beta-B3g nocc = 0 + mo_energy = [0.47849952 1.62734585 5.14672552] +beta-Au nocc = 0 + mo_energy = [1.51323605 4.92747576] +beta-B1u nocc = 0 + mo_energy = [0.07700669 0.22578003 0.88070744 1.51323605 1.51323605 3.43280909 + 4.92747576 4.92747576] +beta-B2u nocc = 0 + mo_energy = [0.07700669 0.22578003 0.88070744 1.51323605 1.51323605 3.43280909 + 4.92747576 4.92747576] +beta-B3u nocc = 0 + mo_energy = [0.07700669 0.22578003 0.88070744 1.51323605 1.51323605 3.43280909 + 4.92747576 4.92747576] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445623557158 Ecoul = 19.543293995319537 +cycle= 8 E= -54.401162240252 delta_E= -3.15e-12 |g|= 2.08e-07 |ddm|= 3.32e-06 + CPU time for cycle= 8 10.43 sec, wall time 1.77 sec +diis-norm(errvec)=2.94053e-07 +diis-c [-1.02324913e-14 -4.11476089e-08 3.14529600e-05 -1.51630696e-04 + 6.23323088e-04 -3.34562696e-03 2.16214746e-02 -1.92158023e-01 + 1.17337907e+00] +alpha HOMO (B3u) = -0.570741238364654 LUMO (Ag) = 0.120646372062087 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16360074492992 LUMO = 0.120646372062087 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812887] +alpha-B1u nocc = 1 HOMO = -0.570741238364656 LUMO = 0.129722955599666 + mo_energy = [-0.57074124 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812887 4.82812887] +alpha-B2u nocc = 1 HOMO = -0.570741238364655 LUMO = 0.129722955599668 + mo_energy = [-0.57074124 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812887 4.82812887] +alpha-B3u nocc = 1 HOMO = -0.570741238364654 LUMO = 0.129722955599667 + mo_energy = [-0.57074124 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812887 4.82812887] +beta-Ag nocc = 2 HOMO = -0.726945480754321 LUMO = 0.14062899328391 + mo_energy = [-15.58270973 -0.72694548 0.14062899 0.47849956 0.47849956 + 1.06426314 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445600893877 Ecoul = 19.543293768686635 +cycle= 9 E= -54.4011622402521 delta_E= -9.24e-14 |g|= 1.01e-08 |ddm|= 3.66e-07 + CPU time for cycle= 9 10.73 sec, wall time 1.79 sec +diis-norm(errvec)=1.43357e-08 +Linear dependence found in DIIS error vectors. +diis-c [-2.25876215e-15 5.87575968e-01 1.41728152e-05 -6.83231464e-05 + 2.79156913e-04 -1.49593798e-03 9.67532212e-03 -8.46291396e-02 + 4.88648781e-01] +alpha HOMO (B3u) = -0.570741236128675 LUMO (Ag) = 0.120646371911028 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16360074381722 LUMO = 0.120646371911028 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812887] +alpha-B1u nocc = 1 HOMO = -0.570741236128676 LUMO = 0.129722955413158 + mo_energy = [-0.57074124 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812887 4.82812887] +alpha-B2u nocc = 1 HOMO = -0.570741236128676 LUMO = 0.129722955413158 + mo_energy = [-0.57074124 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812887 4.82812887] +alpha-B3u nocc = 1 HOMO = -0.570741236128675 LUMO = 0.129722955413158 + mo_energy = [-0.57074124 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812887 4.82812887] +beta-Ag nocc = 2 HOMO = -0.726945489829516 LUMO = 0.140628994115854 + mo_energy = [-15.58270973 -0.72694549 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601120027 Ecoul = 19.543293770948168 +cycle= 10 E= -54.4011622402521 delta_E= 2.84e-14 |g|= 4.84e-09 |ddm|= 6.85e-09 + CPU time for cycle= 10 10.51 sec, wall time 1.71 sec +diis-norm(errvec)=6.84273e-09 +Linear dependence found in DIIS error vectors. +diis-c [-1.56890965e-16 5.12471533e-01 5.36506822e-01 -7.81783151e-09 + -1.26233028e-06 7.23340333e-06 -5.97511406e-05 3.21586020e-03 + -5.21404277e-02] +alpha HOMO (B2u) = -0.570741233637494 LUMO (Ag) = 0.120646371968279 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16360074197613 LUMO = 0.120646371968279 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233637494 LUMO = 0.129722955393282 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233637494 LUMO = 0.129722955393281 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233637495 LUMO = 0.129722955393282 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496318104 LUMO = 0.140628994902293 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601088093 Ecoul = 19.54329377062883 +cycle= 11 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 5.56e-10 |ddm|= 5.25e-09 + CPU time for cycle= 11 11.33 sec, wall time 3.11 sec +diis-norm(errvec)=7.86552e-10 +Linear dependence found in DIIS error vectors. +diis-c [ 2.31884233e-17 3.30500251e-01 3.46668174e-01 3.59351715e-01 + -9.78907934e-07 5.74732342e-06 -5.17532204e-05 2.46305773e-03 + -3.89362136e-02] +alpha HOMO (B3u) = -0.570741233480302 LUMO (Ag) = 0.120646371986066 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007418105 LUMO = 0.120646371986066 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233480303 LUMO = 0.129722955403238 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233480302 LUMO = 0.129722955403239 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233480302 LUMO = 0.129722955403238 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496343246 LUMO = 0.140628994900841 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601064943 Ecoul = 19.543293770397323 +cycle= 12 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 3.32e-10 |ddm|= 3.66e-10 + CPU time for cycle= 12 10.38 sec, wall time 1.69 sec +diis-norm(errvec)=4.69678e-10 +Linear dependence found in DIIS error vectors. +diis-c [ 1.15213434e-17 2.47392774e-01 2.52346333e-01 2.56812067e-01 + 2.57130473e-01 -1.26358344e-06 2.17613730e-05 4.87781242e-04 + -1.41899260e-02] +alpha HOMO (B3u) = -0.570741233599261 LUMO (Ag) = 0.120646371948693 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16360074198906 LUMO = 0.120646371948693 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233599262 LUMO = 0.129722955393258 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233599262 LUMO = 0.129722955393258 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233599261 LUMO = 0.129722955393258 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496671821 LUMO = 0.140628994862986 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.944456010624 Ecoul = 19.543293770371896 +cycle= 13 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 5.62e-10 |ddm|= 7.19e-10 + CPU time for cycle= 13 11.25 sec, wall time 2.92 sec +diis-norm(errvec)=7.94675e-10 +Linear dependence found in DIIS error vectors. +diis-c [-8.41494027e-16 1.96428952e-01 2.00762912e-01 2.04622788e-01 + 2.04890277e-01 2.04893712e-01 5.28845085e-06 4.66051063e-04 + -1.20699799e-02] +alpha HOMO (B2u) = -0.570741233464662 LUMO (Ag) = 0.120646371971883 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007418176 LUMO = 0.120646371971883 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233464663 LUMO = 0.129722955401853 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233464662 LUMO = 0.129722955401852 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233464663 LUMO = 0.129722955401853 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496639958 LUMO = 0.14062899486662 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601045099 Ecoul = 19.543293770198883 +cycle= 14 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 5.21e-10 |ddm|= 2.08e-10 + CPU time for cycle= 14 10.56 sec, wall time 1.68 sec +diis-norm(errvec)=7.3731e-10 +Linear dependence found in DIIS error vectors. +diis-c [-5.39861426e-17 1.63002259e-01 1.66683668e-01 1.69942249e-01 + 1.70158970e-01 1.70135876e-01 1.70260060e-01 5.13544308e-04 + -1.06966246e-02] +alpha HOMO (B2u) = -0.570741233449052 LUMO (Ag) = 0.120646371970133 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007418139 LUMO = 0.120646371970133 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233449052 LUMO = 0.129722955402422 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233449052 LUMO = 0.129722955402422 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233449052 LUMO = 0.129722955402422 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496637549 LUMO = 0.140628994867027 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601039976 Ecoul = 19.54329377014766 +cycle= 15 E= -54.4011622402521 delta_E= 0 |g|= 4.91e-10 |ddm|= 4.02e-11 + CPU time for cycle= 15 10.63 sec, wall time 1.79 sec +diis-norm(errvec)=6.9402e-10 +Linear dependence found in DIIS error vectors. +diis-c [ 2.39120493e-16 1.39851508e-01 1.42346823e-01 1.44499014e-01 + 1.44651307e-01 1.44612827e-01 1.44702979e-01 1.44715236e-01 + -5.37969287e-03] +alpha HOMO (B2u) = -0.570741233319006 LUMO (Ag) = 0.120646371998942 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16360074168399 LUMO = 0.120646371998942 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233319007 LUMO = 0.129722955407931 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233319006 LUMO = 0.129722955407929 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233319007 LUMO = 0.129722955407931 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496228048 LUMO = 0.140628994900286 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601050262 Ecoul = 19.543293770250486 +cycle= 16 E= -54.4011622402521 delta_E= -2.84e-14 |g|= 3.24e-10 |ddm|= 9.29e-10 + CPU time for cycle= 16 10.86 sec, wall time 1.81 sec +diis-norm(errvec)=4.58053e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233331879 LUMO (Ag) = 0.120646372014874 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16360074167183 LUMO = 0.120646372014874 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.57074123333188 LUMO = 0.129722955406238 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233331879 LUMO = 0.129722955406238 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233331879 LUMO = 0.129722955406238 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945495842214 LUMO = 0.140628994929362 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560106073 Ecoul = 19.54329377035519 +cycle= 17 E= -54.4011622402521 delta_E= 2.84e-14 |g|= 4.53e-10 |ddm|= 9.36e-10 + CPU time for cycle= 17 10.64 sec, wall time 1.79 sec +diis-norm(errvec)=6.40084e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233257896 LUMO (Ag) = 0.120646372026903 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16360074157079 LUMO = 0.120646372026903 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233257897 LUMO = 0.129722955414423 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233257896 LUMO = 0.129722955414423 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233257896 LUMO = 0.129722955414422 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496007095 LUMO = 0.140628994921626 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601048066 Ecoul = 19.543293770228544 +cycle= 18 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 1.79e-10 |ddm|= 5.38e-10 + CPU time for cycle= 18 10.55 sec, wall time 1.71 sec +diis-norm(errvec)=2.52617e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233237002 LUMO (Ag) = 0.120646372031654 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16360074153781 LUMO = 0.120646372031654 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233237003 LUMO = 0.129722955417845 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233237002 LUMO = 0.129722955417846 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233237003 LUMO = 0.129722955417847 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496103758 LUMO = 0.140628994916734 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601044359 Ecoul = 19.543293770191468 +cycle= 19 E= -54.4011622402521 delta_E= 0 |g|= 6.56e-11 |ddm|= 2.74e-10 + CPU time for cycle= 19 10.49 sec, wall time 1.79 sec +diis-norm(errvec)=9.28169e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233237699 LUMO (Ag) = 0.120646372032111 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16360074153828 LUMO = 0.120646372032111 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.5707412332377 LUMO = 0.12972295541811 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233237699 LUMO = 0.12972295541811 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.5707412332377 LUMO = 0.12972295541811 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496117065 LUMO = 0.140628994916007 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601044697 Ecoul = 19.54329377019485 +cycle= 20 E= -54.4011622402521 delta_E= 0 |g|= 6.15e-11 |ddm|= 2.93e-11 + CPU time for cycle= 20 10.72 sec, wall time 2.87 sec +diis-norm(errvec)=8.6965e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233238658 LUMO (Ag) = 0.120646372032688 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16360074153882 LUMO = 0.120646372032688 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233238658 LUMO = 0.129722955418254 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233238658 LUMO = 0.129722955418254 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233238658 LUMO = 0.129722955418255 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496120387 LUMO = 0.140628994915954 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601045322 Ecoul = 19.543293770201124 +cycle= 21 E= -54.4011622402521 delta_E= 2.13e-14 |g|= 5.91e-11 |ddm|= 7.01e-12 + CPU time for cycle= 21 11.26 sec, wall time 1.83 sec +diis-norm(errvec)=8.36248e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.57074123324216 LUMO (Ag) = 0.120646372034243 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16360074154055 LUMO = 0.120646372034243 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233242161 LUMO = 0.129722955418472 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.57074123324216 LUMO = 0.129722955418472 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.57074123324216 LUMO = 0.129722955418473 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496113721 LUMO = 0.140628994917028 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601047815 Ecoul = 19.543293770226075 +cycle= 22 E= -54.4011622402521 delta_E= 2.13e-14 |g|= 4.63e-11 |ddm|= 3.3e-11 + CPU time for cycle= 22 10.67 sec, wall time 1.79 sec +diis-norm(errvec)=6.54587e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233245562 LUMO (Ag) = 0.120646372035676 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16360074154298 LUMO = 0.120646372035676 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233245563 LUMO = 0.129722955418598 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233245562 LUMO = 0.129722955418598 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233245563 LUMO = 0.129722955418598 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609997 LUMO = 0.140628994918599 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105041 Ecoul = 19.543293770251992 +cycle= 23 E= -54.4011622402521 delta_E= -2.84e-14 |g|= 3.48e-11 |ddm|= 5.18e-11 + CPU time for cycle= 23 10.43 sec, wall time 1.70 sec +diis-norm(errvec)=4.91476e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233248487 LUMO (Ag) = 0.120646372037351 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16360074154437 LUMO = 0.120646372037351 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233248488 LUMO = 0.129722955418756 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233248487 LUMO = 0.129722955418755 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233248487 LUMO = 0.129722955418756 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496084132 LUMO = 0.140628994920333 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053074 Ecoul = 19.543293770278652 +cycle= 24 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 3.14e-11 |ddm|= 5.59e-11 + CPU time for cycle= 24 10.78 sec, wall time 1.80 sec +diis-norm(errvec)=4.44354e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.57074123324929 LUMO (Ag) = 0.120646372038442 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16360074154312 LUMO = 0.120646372038442 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.57074123324929 LUMO = 0.129722955418975 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.57074123324929 LUMO = 0.129722955418975 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.57074123324929 LUMO = 0.129722955418975 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496080828 LUMO = 0.140628994920905 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053951 Ecoul = 19.543293770287413 +cycle= 25 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 2.84e-11 |ddm|= 1.2e-11 + CPU time for cycle= 25 10.52 sec, wall time 1.79 sec +diis-norm(errvec)=4.02189e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233245332 LUMO (Ag) = 0.120646372038894 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16360074153758 LUMO = 0.120646372038894 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233245333 LUMO = 0.1297229554194 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233245333 LUMO = 0.1297229554194 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233245332 LUMO = 0.1297229554194 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496095466 LUMO = 0.14062899491994 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601052851 Ecoul = 19.54329377027641 +cycle= 26 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 1.3e-11 |ddm|= 4.63e-11 + CPU time for cycle= 26 11.20 sec, wall time 1.82 sec +diis-norm(errvec)=1.84464e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.57074123324332 LUMO (Ag) = 0.120646372039288 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16360074153471 LUMO = 0.120646372039288 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233243321 LUMO = 0.129722955419607 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233243321 LUMO = 0.129722955419608 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.57074123324332 LUMO = 0.129722955419608 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496099307 LUMO = 0.140628994919735 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601052493 Ecoul = 19.54329377027284 +cycle= 27 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 9.01e-12 |ddm|= 1.4e-11 + CPU time for cycle= 27 11.28 sec, wall time 3.21 sec +diis-norm(errvec)=1.27479e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233242534 LUMO (Ag) = 0.120646372039631 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16360074153348 LUMO = 0.120646372039631 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233242534 LUMO = 0.129722955419699 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233242535 LUMO = 0.129722955419699 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233242535 LUMO = 0.1297229554197 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496097937 LUMO = 0.140628994919904 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601052583 Ecoul = 19.543293770273696 +cycle= 28 E= -54.4011622402521 delta_E= -4.26e-14 |g|= 7.34e-12 |ddm|= 2.61e-12 + CPU time for cycle= 28 11.39 sec, wall time 1.88 sec +diis-norm(errvec)=1.03765e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233241967 LUMO (Ag) = 0.120646372039967 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16360074153248 LUMO = 0.120646372039967 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233241967 LUMO = 0.129722955419776 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233241967 LUMO = 0.129722955419777 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233241967 LUMO = 0.129722955419777 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496096023 LUMO = 0.140628994920117 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105273 Ecoul = 19.543293770275227 +cycle= 29 E= -54.4011622402521 delta_E= 5.68e-14 |g|= 5.81e-12 |ddm|= 4.52e-12 + CPU time for cycle= 29 10.76 sec, wall time 1.80 sec +diis-norm(errvec)=8.22051e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233241507 LUMO (Ag) = 0.120646372040287 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16360074153161 LUMO = 0.120646372040287 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233241507 LUMO = 0.129722955419846 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233241507 LUMO = 0.129722955419846 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233241507 LUMO = 0.129722955419846 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094001 LUMO = 0.140628994920337 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105291 Ecoul = 19.543293770277014 +cycle= 30 E= -54.4011622402521 delta_E= 0 |g|= 4.74e-12 |ddm|= 5.07e-12 + CPU time for cycle= 30 10.99 sec, wall time 1.80 sec +diis-norm(errvec)=6.7054e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233241183 LUMO (Ag) = 0.120646372040534 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16360074153096 LUMO = 0.120646372040534 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233241183 LUMO = 0.1297229554199 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233241184 LUMO = 0.129722955419901 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233241183 LUMO = 0.1297229554199 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496092609 LUMO = 0.140628994920496 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053053 Ecoul = 19.543293770278424 +cycle= 31 E= -54.4011622402521 delta_E= -2.84e-14 |g|= 4.27e-12 |ddm|= 3.52e-12 + CPU time for cycle= 31 10.55 sec, wall time 1.79 sec +diis-norm(errvec)=6.03673e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233240901 LUMO (Ag) = 0.120646372040708 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16360074153039 LUMO = 0.120646372040708 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233240901 LUMO = 0.129722955419946 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233240901 LUMO = 0.129722955419946 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233240901 LUMO = 0.129722955419946 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496092192 LUMO = 0.140628994920565 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053117 Ecoul = 19.54329377027902 +cycle= 32 E= -54.4011622402521 delta_E= -4.26e-14 |g|= 3.71e-12 |ddm|= 1.18e-12 + CPU time for cycle= 32 10.72 sec, wall time 1.80 sec +diis-norm(errvec)=5.24716e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233240646 LUMO (Ag) = 0.120646372040797 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16360074152992 LUMO = 0.120646372040797 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233240646 LUMO = 0.129722955419983 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233240646 LUMO = 0.129722955419984 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233240646 LUMO = 0.129722955419983 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496092877 LUMO = 0.140628994920532 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053079 Ecoul = 19.54329377027867 +cycle= 33 E= -54.4011622402521 delta_E= 2.84e-14 |g|= 2.62e-12 |ddm|= 2.36e-12 + CPU time for cycle= 33 10.74 sec, wall time 3.84 sec +diis-norm(errvec)=3.70923e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233240417 LUMO (Ag) = 0.120646372040841 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16360074152954 LUMO = 0.120646372040841 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233240417 LUMO = 0.129722955420012 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233240417 LUMO = 0.129722955420011 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233240417 LUMO = 0.129722955420011 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496093874 LUMO = 0.140628994920466 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105301 Ecoul = 19.543293770278026 +cycle= 34 E= -54.4011622402521 delta_E= 4.26e-14 |g|= 1.54e-12 |ddm|= 3.18e-12 + CPU time for cycle= 34 11.33 sec, wall time 1.98 sec +diis-norm(errvec)=2.17569e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233240329 LUMO (Ag) = 0.120646372040894 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16360074152935 LUMO = 0.120646372040894 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233240329 LUMO = 0.129722955420029 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233240329 LUMO = 0.12972295542003 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233240329 LUMO = 0.129722955420029 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094001 LUMO = 0.140628994920467 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053026 Ecoul = 19.54329377027814 +cycle= 35 E= -54.4011622402521 delta_E= -4.26e-14 |g|= 1.17e-12 |ddm|= 6.61e-13 + CPU time for cycle= 35 11.34 sec, wall time 2.02 sec +diis-norm(errvec)=1.65803e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233240285 LUMO (Ag) = 0.120646372040942 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16360074152922 LUMO = 0.120646372040942 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233240285 LUMO = 0.12972295542004 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233240286 LUMO = 0.12972295542004 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233240286 LUMO = 0.12972295542004 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496093843 LUMO = 0.14062899492049 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053057 Ecoul = 19.54329377027843 +cycle= 36 E= -54.4011622402521 delta_E= -2.13e-14 |g|= 1.04e-12 |ddm|= 4.03e-13 + CPU time for cycle= 36 11.28 sec, wall time 1.78 sec +diis-norm(errvec)=1.46759e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233240246 LUMO (Ag) = 0.120646372040985 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16360074152912 LUMO = 0.120646372040985 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233240246 LUMO = 0.12972295542005 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233240247 LUMO = 0.12972295542005 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233240246 LUMO = 0.12972295542005 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496093712 LUMO = 0.14062899492051 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053076 Ecoul = 19.543293770278652 +cycle= 37 E= -54.4011622402521 delta_E= 3.55e-14 |g|= 9.52e-13 |ddm|= 3.31e-13 + CPU time for cycle= 37 10.59 sec, wall time 1.78 sec +diis-norm(errvec)=1.34511e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233240206 LUMO (Ag) = 0.120646372041017 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16360074152902 LUMO = 0.120646372041017 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233240206 LUMO = 0.129722955420058 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233240206 LUMO = 0.129722955420058 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233240206 LUMO = 0.129722955420057 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496093649 LUMO = 0.14062899492052 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053089 Ecoul = 19.54329377027878 +cycle= 38 E= -54.4011622402521 delta_E= 0 |g|= 8.7e-13 |ddm|= 2.32e-13 + CPU time for cycle= 38 10.71 sec, wall time 1.79 sec +diis-norm(errvec)=1.23126e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233240165 LUMO (Ag) = 0.120646372041039 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16360074152893 LUMO = 0.120646372041039 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233240165 LUMO = 0.129722955420065 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233240166 LUMO = 0.129722955420064 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233240165 LUMO = 0.129722955420065 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496093672 LUMO = 0.140628994920523 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053093 Ecoul = 19.543293770278808 +cycle= 39 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 7.5e-13 |ddm|= 2.6e-13 + CPU time for cycle= 39 10.65 sec, wall time 1.80 sec +diis-norm(errvec)=1.06146e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233240125 LUMO (Ag) = 0.120646372041053 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16360074152886 LUMO = 0.120646372041053 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233240126 LUMO = 0.12972295542007 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233240126 LUMO = 0.12972295542007 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233240125 LUMO = 0.129722955420069 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609376 LUMO = 0.140628994920518 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053081 Ecoul = 19.54329377027874 +cycle= 40 E= -54.4011622402521 delta_E= 4.26e-14 |g|= 5.99e-13 |ddm|= 3.28e-13 + CPU time for cycle= 40 10.57 sec, wall time 1.71 sec +diis-norm(errvec)=8.46901e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233240091 LUMO (Ag) = 0.120646372041062 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415288 LUMO = 0.120646372041062 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233240091 LUMO = 0.129722955420075 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233240092 LUMO = 0.129722955420074 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233240091 LUMO = 0.129722955420075 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496093866 LUMO = 0.140628994920511 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053083 Ecoul = 19.54329377027869 +cycle= 41 E= -54.4011622402521 delta_E= -5.68e-14 |g|= 4.46e-13 |ddm|= 3.78e-13 + CPU time for cycle= 41 10.79 sec, wall time 1.80 sec +diis-norm(errvec)=6.3206e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233240065 LUMO (Ag) = 0.120646372041069 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16360074152875 LUMO = 0.120646372041069 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233240066 LUMO = 0.129722955420077 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233240066 LUMO = 0.129722955420077 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233240065 LUMO = 0.129722955420077 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496093933 LUMO = 0.140628994920507 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053073 Ecoul = 19.54329377027863 +cycle= 42 E= -54.4011622402521 delta_E= 3.55e-14 |g|= 3.44e-13 |ddm|= 2.44e-13 + CPU time for cycle= 42 11.02 sec, wall time 1.89 sec +diis-norm(errvec)=4.85328e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.57074123324005 LUMO (Ag) = 0.120646372041076 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16360074152872 LUMO = 0.120646372041076 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233240051 LUMO = 0.129722955420079 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233240051 LUMO = 0.12972295542008 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.57074123324005 LUMO = 0.129722955420078 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496093945 LUMO = 0.140628994920506 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053073 Ecoul = 19.543293770278634 +cycle= 43 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 3e-13 |ddm|= 9.06e-14 + CPU time for cycle= 43 10.75 sec, wall time 1.71 sec +diis-norm(errvec)=4.23819e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233240039 LUMO (Ag) = 0.120646372041081 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16360074152869 LUMO = 0.120646372041081 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233240041 LUMO = 0.129722955420081 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233240041 LUMO = 0.129722955420081 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233240039 LUMO = 0.129722955420081 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496093951 LUMO = 0.140628994920506 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053067 Ecoul = 19.543293770278616 +cycle= 44 E= -54.4011622402521 delta_E= 3.55e-14 |g|= 2.69e-13 |ddm|= 6.84e-14 + CPU time for cycle= 44 11.12 sec, wall time 1.90 sec +diis-norm(errvec)=3.79294e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233240031 LUMO (Ag) = 0.120646372041086 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16360074152868 LUMO = 0.120646372041086 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233240031 LUMO = 0.129722955420083 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233240031 LUMO = 0.129722955420082 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233240031 LUMO = 0.129722955420082 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496093964 LUMO = 0.140628994920505 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053071 Ecoul = 19.54329377027862 +cycle= 45 E= -54.4011622402521 delta_E= -3.55e-14 |g|= 2.4e-13 |ddm|= 6.11e-14 + CPU time for cycle= 45 11.19 sec, wall time 3.80 sec +diis-norm(errvec)=3.39056e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233240023 LUMO (Ag) = 0.120646372041088 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16360074152866 LUMO = 0.120646372041088 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233240024 LUMO = 0.129722955420083 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233240024 LUMO = 0.129722955420083 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233240023 LUMO = 0.129722955420083 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496093986 LUMO = 0.140628994920504 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053073 Ecoul = 19.543293770278616 +cycle= 46 E= -54.4011622402521 delta_E= -2.13e-14 |g|= 2.05e-13 |ddm|= 8.79e-14 + CPU time for cycle= 46 11.40 sec, wall time 1.81 sec +diis-norm(errvec)=2.8885e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233240017 LUMO (Ag) = 0.12064637204109 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16360074152865 LUMO = 0.12064637204109 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233240017 LUMO = 0.129722955420085 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233240017 LUMO = 0.129722955420083 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233240017 LUMO = 0.129722955420084 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094011 LUMO = 0.140628994920503 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105307 Ecoul = 19.543293770278602 +cycle= 47 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 1.72e-13 |ddm|= 8.62e-14 + CPU time for cycle= 47 10.75 sec, wall time 1.80 sec +diis-norm(errvec)=2.41841e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233240011 LUMO (Ag) = 0.120646372041091 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16360074152864 LUMO = 0.120646372041091 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233240012 LUMO = 0.129722955420085 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233240011 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233240011 LUMO = 0.129722955420085 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094034 LUMO = 0.140628994920501 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105307 Ecoul = 19.543293770278577 +cycle= 48 E= -54.4011622402521 delta_E= -2.13e-14 |g|= 1.41e-13 |ddm|= 8.3e-14 + CPU time for cycle= 48 10.65 sec, wall time 1.79 sec +diis-norm(errvec)=1.98451e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233240007 LUMO (Ag) = 0.120646372041091 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16360074152863 LUMO = 0.120646372041091 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233240007 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233240007 LUMO = 0.129722955420084 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233240007 LUMO = 0.129722955420085 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094054 LUMO = 0.1406289949205 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053067 Ecoul = 19.543293770278563 +cycle= 49 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 1.19e-13 |ddm|= 6.67e-14 + CPU time for cycle= 49 10.88 sec, wall time 1.81 sec +diis-norm(errvec)=1.66428e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233240004 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16360074152862 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233240004 LUMO = 0.129722955420085 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233240004 LUMO = 0.129722955420085 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233240004 LUMO = 0.129722955420085 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094067 LUMO = 0.140628994920499 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053064 Ecoul = 19.543293770278552 +cycle= 50 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 1.01e-13 |ddm|= 4.6e-14 + CPU time for cycle= 50 10.72 sec, wall time 1.79 sec +diis-norm(errvec)=1.40569e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233240002 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16360074152862 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233240002 LUMO = 0.129722955420085 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233240002 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233240002 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094079 LUMO = 0.140628994920498 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105307 Ecoul = 19.543293770278567 +cycle= 51 E= -54.4011622402521 delta_E= -4.26e-14 |g|= 8.7e-14 |ddm|= 3.73e-14 + CPU time for cycle= 51 10.81 sec, wall time 1.80 sec +diis-norm(errvec)=1.23433e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239999 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16360074152862 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.57074123324 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239999 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.57074123324 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094086 LUMO = 0.140628994920497 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053067 Ecoul = 19.543293770278545 +cycle= 52 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 7.73e-14 |ddm|= 3.13e-14 + CPU time for cycle= 52 10.75 sec, wall time 1.79 sec +diis-norm(errvec)=1.09141e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239998 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16360074152861 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239998 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239998 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239998 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094094 LUMO = 0.140628994920496 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053064 Ecoul = 19.54329377027853 +cycle= 53 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 6.32e-14 |ddm|= 2.22e-14 + CPU time for cycle= 53 10.31 sec, wall time 1.71 sec +diis-norm(errvec)=9.05139e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239996 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16360074152861 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239997 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239996 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239996 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094101 LUMO = 0.140628994920494 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278524 +cycle= 54 E= -54.4011622402521 delta_E= 2.13e-14 |g|= 6.05e-14 |ddm|= 2.76e-14 + CPU time for cycle= 54 10.86 sec, wall time 4.13 sec +diis-norm(errvec)=8.38724e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239995 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16360074152861 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239995 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239996 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239995 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094109 LUMO = 0.140628994920494 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053064 Ecoul = 19.54329377027853 +cycle= 55 E= -54.4011622402521 delta_E= -2.13e-14 |g|= 4.86e-14 |ddm|= 3.01e-14 + CPU time for cycle= 55 10.75 sec, wall time 1.75 sec +diis-norm(errvec)=7.01177e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239994 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16360074152861 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239994 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239994 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239994 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094117 LUMO = 0.140628994920494 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.5432937702785 +cycle= 56 E= -54.4011622402521 delta_E= 2.13e-14 |g|= 3.88e-14 |ddm|= 1.45e-14 + CPU time for cycle= 56 10.80 sec, wall time 1.80 sec +diis-norm(errvec)=5.71178e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239993 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16360074152861 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239994 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239994 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239993 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609412 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278503 +cycle= 57 E= -54.4011622402521 delta_E= -2.13e-14 |g|= 3.79e-14 |ddm|= 1.91e-14 + CPU time for cycle= 57 10.41 sec, wall time 1.71 sec +diis-norm(errvec)=5.57394e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239993 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239993 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239993 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239993 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094127 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053063 Ecoul = 19.543293770278506 +cycle= 58 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 2.92e-14 |ddm|= 1.67e-14 + CPU time for cycle= 58 10.42 sec, wall time 1.70 sec +diis-norm(errvec)=4.0088e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239992 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239993 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094128 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053063 Ecoul = 19.543293770278503 +cycle= 59 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 2.66e-14 |ddm|= 1.2e-14 + CPU time for cycle= 59 10.52 sec, wall time 1.80 sec +diis-norm(errvec)=3.93309e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239992 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239993 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094131 LUMO = 0.140628994920494 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.54329377027849 +cycle= 60 E= -54.4011622402521 delta_E= 0 |g|= 2.57e-14 |ddm|= 7.99e-15 + CPU time for cycle= 60 10.60 sec, wall time 1.71 sec +diis-norm(errvec)=3.42272e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239992 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.16360074152861 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094135 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.543293770278485 +cycle= 61 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 2.26e-14 |ddm|= 8.66e-15 + CPU time for cycle= 61 10.79 sec, wall time 1.79 sec +diis-norm(errvec)=3.94079e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239992 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094139 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027849 +cycle= 62 E= -54.4011622402521 delta_E= 2.13e-14 |g|= 1.83e-14 |ddm|= 9.55e-15 + CPU time for cycle= 62 10.60 sec, wall time 1.80 sec +diis-norm(errvec)=2.7313e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239992 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094139 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053064 Ecoul = 19.543293770278492 +cycle= 63 E= -54.4011622402521 delta_E= -4.97e-14 |g|= 1.79e-14 |ddm|= 1.29e-14 + CPU time for cycle= 63 10.93 sec, wall time 1.80 sec +diis-norm(errvec)=3.42183e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094141 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278474 +cycle= 64 E= -54.4011622402521 delta_E= 3.55e-14 |g|= 1.66e-14 |ddm|= 7.99e-15 + CPU time for cycle= 64 10.61 sec, wall time 1.80 sec +diis-norm(errvec)=2.33236e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094143 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.54329377027849 +cycle= 65 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 1.33e-14 |ddm|= 6.22e-15 + CPU time for cycle= 65 11.32 sec, wall time 3.14 sec +diis-norm(errvec)=1.87274e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094144 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053063 Ecoul = 19.543293770278485 +cycle= 66 E= -54.4011622402521 delta_E= -2.13e-14 |g|= 2.81e-14 |ddm|= 3.55e-15 + CPU time for cycle= 66 11.13 sec, wall time 1.77 sec +diis-norm(errvec)=2.19673e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094144 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.543293770278478 +cycle= 67 E= -54.4011622402521 delta_E= 2.84e-14 |g|= 2.46e-14 |ddm|= 9.21e-15 + CPU time for cycle= 67 10.55 sec, wall time 1.78 sec +diis-norm(errvec)=2.51332e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094146 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.54329377027848 +cycle= 68 E= -54.4011622402521 delta_E= 0 |g|= 1.63e-14 |ddm|= 6.66e-15 + CPU time for cycle= 68 10.79 sec, wall time 1.80 sec +diis-norm(errvec)=1.63425e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094148 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 69 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 1.44e-14 |ddm|= 4.44e-15 + CPU time for cycle= 69 10.44 sec, wall time 1.71 sec +diis-norm(errvec)=2.10952e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094147 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027847 +cycle= 70 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 1.06e-14 |ddm|= 5.33e-15 + CPU time for cycle= 70 11.11 sec, wall time 3.02 sec +diis-norm(errvec)=1.8502e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094148 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027849 +cycle= 71 E= -54.4011622402521 delta_E= 2.13e-14 |g|= 8.08e-15 |ddm|= 1.55e-15 + CPU time for cycle= 71 10.46 sec, wall time 1.68 sec +diis-norm(errvec)=2.17316e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094148 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.54329377027849 +cycle= 72 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 1.9e-14 |ddm|= 2.44e-15 + CPU time for cycle= 72 11.17 sec, wall time 2.31 sec +diis-norm(errvec)=2.67997e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094148 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027847 +cycle= 73 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 3.51e-14 |ddm|= 2.22e-15 + CPU time for cycle= 73 11.32 sec, wall time 2.05 sec +diis-norm(errvec)=3.89899e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.54329377027848 +cycle= 74 E= -54.4011622402521 delta_E= 0 |g|= 1.17e-14 |ddm|= 1.04e-14 + CPU time for cycle= 74 11.05 sec, wall time 1.84 sec +diis-norm(errvec)=1.57922e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094148 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.54329377027849 +cycle= 75 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 1.18e-14 |ddm|= 5.33e-15 + CPU time for cycle= 75 10.26 sec, wall time 1.68 sec +diis-norm(errvec)=2.47306e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278478 +cycle= 76 E= -54.4011622402521 delta_E= 2.13e-14 |g|= 2.23e-14 |ddm|= 6e-15 + CPU time for cycle= 76 10.36 sec, wall time 1.71 sec +diis-norm(errvec)=2.0105e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.54329377027848 +cycle= 77 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 1.62e-14 |ddm|= 5.77e-15 + CPU time for cycle= 77 10.76 sec, wall time 1.80 sec +diis-norm(errvec)=2.11999e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278485 +cycle= 78 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 2.23e-14 |ddm|= 7.99e-15 + CPU time for cycle= 78 10.50 sec, wall time 1.79 sec +diis-norm(errvec)=1.84188e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053056 Ecoul = 19.543293770278478 +cycle= 79 E= -54.4011622402521 delta_E= 5.68e-14 |g|= 1.85e-14 |ddm|= 6.11e-15 + CPU time for cycle= 79 10.48 sec, wall time 1.71 sec +diis-norm(errvec)=2.27038e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.14062899492049 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.54329377027848 +cycle= 80 E= -54.4011622402521 delta_E= -4.26e-14 |g|= 1.68e-14 |ddm|= 4.22e-15 + CPU time for cycle= 80 10.71 sec, wall time 1.80 sec +diis-norm(errvec)=1.83503e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.54329377027848 +cycle= 81 E= -54.4011622402521 delta_E= 0 |g|= 8.76e-15 |ddm|= 7.55e-15 + CPU time for cycle= 81 11.15 sec, wall time 1.89 sec +diis-norm(errvec)=1.58498e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053057 Ecoul = 19.543293770278474 +cycle= 82 E= -54.4011622402521 delta_E= 2.13e-14 |g|= 1.77e-14 |ddm|= 1.42e-14 + CPU time for cycle= 82 10.49 sec, wall time 1.70 sec +diis-norm(errvec)=2.19316e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027849 +cycle= 83 E= -54.4011622402521 delta_E= 0 |g|= 1.24e-14 |ddm|= 2.89e-15 + CPU time for cycle= 83 10.03 sec, wall time 1.69 sec +diis-norm(errvec)=7.89002e-15 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.54329377027849 +cycle= 84 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 1.68e-14 |ddm|= 2.22e-15 + CPU time for cycle= 84 11.06 sec, wall time 1.81 sec +diis-norm(errvec)=1.50263e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053063 Ecoul = 19.543293770278503 +cycle= 85 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 1.07e-14 |ddm|= 5.88e-15 + CPU time for cycle= 85 10.75 sec, wall time 1.80 sec +diis-norm(errvec)=1.26624e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.54329377027849 +cycle= 86 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 1.49e-14 |ddm|= 5.22e-15 + CPU time for cycle= 86 11.61 sec, wall time 3.07 sec +diis-norm(errvec)=3.48224e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278485 +cycle= 87 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 1.61e-14 |ddm|= 6.22e-15 + CPU time for cycle= 87 10.88 sec, wall time 1.73 sec +diis-norm(errvec)=1.96647e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 88 E= -54.4011622402521 delta_E= 0 |g|= 1.11e-14 |ddm|= 3.55e-15 + CPU time for cycle= 88 10.28 sec, wall time 1.79 sec +diis-norm(errvec)=1.21867e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278474 +cycle= 89 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 2.23e-14 |ddm|= 8.22e-15 + CPU time for cycle= 89 10.63 sec, wall time 1.71 sec +diis-norm(errvec)=1.96947e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.54329377027849 +cycle= 90 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 3.18e-14 |ddm|= 6.55e-15 + CPU time for cycle= 90 10.80 sec, wall time 1.81 sec +diis-norm(errvec)=2.91613e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027849 +cycle= 91 E= -54.4011622402521 delta_E= 2.84e-14 |g|= 9.5e-15 |ddm|= 5.33e-15 + CPU time for cycle= 91 11.21 sec, wall time 3.07 sec +diis-norm(errvec)=1.95216e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278485 +cycle= 92 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 1.63e-14 |ddm|= 2.44e-15 + CPU time for cycle= 92 10.93 sec, wall time 1.82 sec +diis-norm(errvec)=2.50596e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053056 Ecoul = 19.543293770278474 +cycle= 93 E= -54.4011622402521 delta_E= 2.13e-14 |g|= 1.99e-14 |ddm|= 6.88e-15 + CPU time for cycle= 93 11.43 sec, wall time 1.90 sec +diis-norm(errvec)=2.72033e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239992 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.5432937702785 +cycle= 94 E= -54.4011622402521 delta_E= -3.55e-14 |g|= 1.43e-14 |ddm|= 7.66e-15 + CPU time for cycle= 94 11.72 sec, wall time 3.26 sec +diis-norm(errvec)=1.69129e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027849 +cycle= 95 E= -54.4011622402521 delta_E= 2.13e-14 |g|= 2.11e-14 |ddm|= 4.66e-15 + CPU time for cycle= 95 11.59 sec, wall time 2.11 sec +diis-norm(errvec)=3.62167e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 96 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 7.94e-15 |ddm|= 4.66e-15 + CPU time for cycle= 96 11.49 sec, wall time 2.04 sec +diis-norm(errvec)=1.64556e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278503 +cycle= 97 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 1.25e-14 |ddm|= 8.33e-15 + CPU time for cycle= 97 11.79 sec, wall time 2.03 sec +diis-norm(errvec)=2.51077e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278485 +cycle= 98 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 1.27e-14 |ddm|= 7.33e-15 + CPU time for cycle= 98 11.46 sec, wall time 1.88 sec +diis-norm(errvec)=3.61167e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.543293770278492 +cycle= 99 E= -54.4011622402521 delta_E= 0 |g|= 2.44e-14 |ddm|= 7.99e-15 + CPU time for cycle= 99 11.17 sec, wall time 1.79 sec +diis-norm(errvec)=2.79918e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278485 +cycle= 100 E= -54.4011622402521 delta_E= 0 |g|= 6.63e-15 |ddm|= 6.66e-15 + CPU time for cycle= 100 11.46 sec, wall time 1.90 sec +diis-norm(errvec)=1.43141e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094148 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278474 +cycle= 101 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 2.26e-14 |ddm|= 3.33e-15 + CPU time for cycle= 101 10.50 sec, wall time 1.79 sec +diis-norm(errvec)=2.31031e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094148 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.54329377027849 +cycle= 102 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 2.24e-14 |ddm|= 3e-15 + CPU time for cycle= 102 11.57 sec, wall time 3.13 sec +diis-norm(errvec)=2.84789e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278495 +cycle= 103 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 1e-14 |ddm|= 4.66e-15 + CPU time for cycle= 103 10.99 sec, wall time 1.81 sec +diis-norm(errvec)=1.26557e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053057 Ecoul = 19.543293770278474 +cycle= 104 E= -54.4011622402521 delta_E= 2.13e-14 |g|= 9.46e-15 |ddm|= 2.89e-15 + CPU time for cycle= 104 11.37 sec, wall time 2.19 sec +diis-norm(errvec)=1.61051e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053063 Ecoul = 19.543293770278495 +cycle= 105 E= -54.4011622402521 delta_E= -3.55e-14 |g|= 1.4e-14 |ddm|= 3.11e-15 + CPU time for cycle= 105 10.70 sec, wall time 1.78 sec +diis-norm(errvec)=2.70559e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053063 Ecoul = 19.54329377027849 +cycle= 106 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 5.54e-15 |ddm|= 5.44e-15 + CPU time for cycle= 106 10.92 sec, wall time 1.80 sec +diis-norm(errvec)=2.1748e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.57074123323999 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094148 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278478 +cycle= 107 E= -54.4011622402521 delta_E= 3.55e-14 |g|= 1.43e-14 |ddm|= 2.22e-15 + CPU time for cycle= 107 11.26 sec, wall time 2.84 sec +diis-norm(errvec)=2.8977e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.543293770278485 +cycle= 108 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 8.72e-15 |ddm|= 6.22e-15 + CPU time for cycle= 108 11.23 sec, wall time 1.77 sec +diis-norm(errvec)=7.61647e-15 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.54329377027849 +cycle= 109 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 9.03e-15 |ddm|= 3.66e-15 + CPU time for cycle= 109 10.97 sec, wall time 2.53 sec +diis-norm(errvec)=1.16031e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.543293770278492 +cycle= 110 E= -54.4011622402521 delta_E= 2.13e-14 |g|= 1.65e-14 |ddm|= 8.88e-15 + CPU time for cycle= 110 11.48 sec, wall time 1.87 sec +diis-norm(errvec)=2.26313e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053056 Ecoul = 19.543293770278474 +cycle= 111 E= -54.4011622402521 delta_E= 2.13e-14 |g|= 1.71e-14 |ddm|= 3.33e-15 + CPU time for cycle= 111 10.74 sec, wall time 1.78 sec +diis-norm(errvec)=2.10751e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278478 +cycle= 112 E= -54.4011622402521 delta_E= -4.97e-14 |g|= 1.45e-14 |ddm|= 1.22e-14 + CPU time for cycle= 112 11.25 sec, wall time 2.23 sec +diis-norm(errvec)=3.39999e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278485 +cycle= 113 E= -54.4011622402521 delta_E= 0 |g|= 8.91e-15 |ddm|= 5.11e-15 + CPU time for cycle= 113 10.92 sec, wall time 1.78 sec +diis-norm(errvec)=2.39764e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.54329377027849 +cycle= 114 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 1.65e-14 |ddm|= 4.22e-15 + CPU time for cycle= 114 11.16 sec, wall time 2.32 sec +diis-norm(errvec)=4.42653e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053056 Ecoul = 19.543293770278478 +cycle= 115 E= -54.4011622402521 delta_E= 4.97e-14 |g|= 3.25e-15 |ddm|= 8.88e-15 + CPU time for cycle= 115 11.21 sec, wall time 2.21 sec +diis-norm(errvec)=9.60263e-15 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278478 +cycle= 116 E= -54.4011622402521 delta_E= -2.84e-14 |g|= 1.01e-14 |ddm|= 4e-15 + CPU time for cycle= 116 11.16 sec, wall time 2.21 sec +diis-norm(errvec)=1.36766e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.54329377027849 +cycle= 117 E= -54.4011622402521 delta_E= -2.13e-14 |g|= 1.84e-14 |ddm|= 4.22e-15 + CPU time for cycle= 117 11.09 sec, wall time 1.85 sec +diis-norm(errvec)=2.31113e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053056 Ecoul = 19.54329377027847 +cycle= 118 E= -54.4011622402521 delta_E= 3.55e-14 |g|= 1.43e-14 |ddm|= 2.95e-15 + CPU time for cycle= 118 10.97 sec, wall time 1.80 sec +diis-norm(errvec)=1.54055e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027849 +cycle= 119 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 1.06e-14 |ddm|= 1.19e-15 + CPU time for cycle= 119 10.50 sec, wall time 1.80 sec +diis-norm(errvec)=2.1519e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.57074123323999 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278474 +cycle= 120 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 1.79e-14 |ddm|= 5.22e-15 + CPU time for cycle= 120 11.15 sec, wall time 2.53 sec +diis-norm(errvec)=3.64568e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920494 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053057 Ecoul = 19.543293770278474 +cycle= 121 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 8.48e-15 |ddm|= 3.33e-15 + CPU time for cycle= 121 10.82 sec, wall time 1.87 sec +diis-norm(errvec)=2.08162e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041095 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041095 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920494 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027849 +cycle= 122 E= -54.4011622402521 delta_E= 0 |g|= 2.09e-14 |ddm|= 5.66e-15 + CPU time for cycle= 122 11.06 sec, wall time 1.81 sec +diis-norm(errvec)=3.19364e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053054 Ecoul = 19.54329377027846 +cycle= 123 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 1.82e-14 |ddm|= 5.11e-15 + CPU time for cycle= 123 10.77 sec, wall time 2.64 sec +diis-norm(errvec)=2.7141e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.543293770278492 +cycle= 124 E= -54.4011622402521 delta_E= -2.13e-14 |g|= 1.03e-14 |ddm|= 5.77e-15 + CPU time for cycle= 124 11.52 sec, wall time 1.97 sec +diis-norm(errvec)=2.42739e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.54329377027848 +cycle= 125 E= -54.4011622402521 delta_E= -2.84e-14 |g|= 1.78e-14 |ddm|= 3.33e-15 + CPU time for cycle= 125 11.55 sec, wall time 2.41 sec +diis-norm(errvec)=2.63111e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278492 +cycle= 126 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 2.84e-14 |ddm|= 3.22e-15 + CPU time for cycle= 126 11.25 sec, wall time 1.80 sec +diis-norm(errvec)=3.20234e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278485 +cycle= 127 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 9.91e-15 |ddm|= 3.62e-15 + CPU time for cycle= 127 10.77 sec, wall time 2.91 sec +diis-norm(errvec)=2.18467e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278474 +cycle= 128 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 1.09e-14 |ddm|= 1.72e-15 + CPU time for cycle= 128 11.23 sec, wall time 1.87 sec +diis-norm(errvec)=1.34323e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278474 +cycle= 129 E= -54.4011622402521 delta_E= 0 |g|= 1.83e-14 |ddm|= 2e-15 + CPU time for cycle= 129 10.80 sec, wall time 2.32 sec +diis-norm(errvec)=2.24722e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278492 +cycle= 130 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 1.31e-14 |ddm|= 1.04e-14 + CPU time for cycle= 130 10.86 sec, wall time 1.79 sec +diis-norm(errvec)=2.40831e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278485 +cycle= 131 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 2.32e-14 |ddm|= 7.99e-15 + CPU time for cycle= 131 11.08 sec, wall time 2.55 sec +diis-norm(errvec)=3.34569e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053063 Ecoul = 19.543293770278495 +cycle= 132 E= -54.4011622402521 delta_E= -2.84e-14 |g|= 2.03e-14 |ddm|= 4.22e-15 + CPU time for cycle= 132 10.90 sec, wall time 1.85 sec +diis-norm(errvec)=2.74693e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278485 +cycle= 133 E= -54.4011622402521 delta_E= 0 |g|= 1.41e-14 |ddm|= 1.24e-14 + CPU time for cycle= 133 11.28 sec, wall time 1.82 sec +diis-norm(errvec)=1.58812e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.543293770278478 +cycle= 134 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 1.93e-14 |ddm|= 3.33e-15 + CPU time for cycle= 134 11.49 sec, wall time 2.75 sec +diis-norm(errvec)=3.039e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278492 +cycle= 135 E= -54.4011622402521 delta_E= 0 |g|= 9.92e-15 |ddm|= 7.88e-15 + CPU time for cycle= 135 11.60 sec, wall time 2.05 sec +diis-norm(errvec)=1.19332e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278485 +cycle= 136 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 8.87e-15 |ddm|= 4.88e-15 + CPU time for cycle= 136 11.53 sec, wall time 2.11 sec +diis-norm(errvec)=1.86565e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041095 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041095 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053064 Ecoul = 19.543293770278495 +cycle= 137 E= -54.4011622402521 delta_E= -4.26e-14 |g|= 1.16e-14 |ddm|= 5.77e-15 + CPU time for cycle= 137 11.41 sec, wall time 1.89 sec +diis-norm(errvec)=1.85879e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.57074123323999 LUMO (Ag) = 0.120646372041095 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041095 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920494 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.5432937702785 +cycle= 138 E= -54.4011622402521 delta_E= 2.84e-14 |g|= 1.99e-14 |ddm|= 3.33e-15 + CPU time for cycle= 138 11.48 sec, wall time 2.72 sec +diis-norm(errvec)=2.74286e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.57074123323999 LUMO (Ag) = 0.120646372041095 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041095 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027849 +cycle= 139 E= -54.4011622402521 delta_E= 2.13e-14 |g|= 7.49e-15 |ddm|= 3.33e-15 + CPU time for cycle= 139 11.56 sec, wall time 1.88 sec +diis-norm(errvec)=1.18945e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.57074123323999 LUMO (Ag) = 0.120646372041095 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041095 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278492 +cycle= 140 E= -54.4011622402521 delta_E= -2.13e-14 |g|= 1.54e-14 |ddm|= 1.89e-15 + CPU time for cycle= 140 11.41 sec, wall time 1.91 sec +diis-norm(errvec)=2.00664e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.57074123323999 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278478 +cycle= 141 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 1.2e-14 |ddm|= 8.66e-15 + CPU time for cycle= 141 11.52 sec, wall time 3.10 sec +diis-norm(errvec)=2.25743e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.57074123323999 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 142 E= -54.4011622402521 delta_E= 0 |g|= 1.8e-14 |ddm|= 6.66e-15 + CPU time for cycle= 142 11.65 sec, wall time 2.37 sec +diis-norm(errvec)=2.32335e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053064 Ecoul = 19.543293770278503 +cycle= 143 E= -54.4011622402521 delta_E= -3.55e-14 |g|= 1.61e-14 |ddm|= 5.55e-15 + CPU time for cycle= 143 11.61 sec, wall time 2.04 sec +diis-norm(errvec)=1.9168e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.57074123323999 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094148 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.543293770278485 +cycle= 144 E= -54.4011622402521 delta_E= 2.13e-14 |g|= 1.65e-14 |ddm|= 4.44e-15 + CPU time for cycle= 144 11.79 sec, wall time 2.00 sec +diis-norm(errvec)=1.9387e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.57074123323999 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278492 +cycle= 145 E= -54.4011622402521 delta_E= 0 |g|= 1.31e-14 |ddm|= 9.55e-15 + CPU time for cycle= 145 11.63 sec, wall time 2.04 sec +diis-norm(errvec)=1.11436e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.57074123323999 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094148 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 146 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 1.27e-14 |ddm|= 3.55e-15 + CPU time for cycle= 146 11.39 sec, wall time 1.84 sec +diis-norm(errvec)=1.63106e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278485 +cycle= 147 E= -54.4011622402521 delta_E= -2.84e-14 |g|= 1.24e-14 |ddm|= 6.66e-15 + CPU time for cycle= 147 11.27 sec, wall time 1.89 sec +diis-norm(errvec)=1.21707e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.54329377027848 +cycle= 148 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 1.12e-14 |ddm|= 5.33e-15 + CPU time for cycle= 148 11.50 sec, wall time 1.90 sec +diis-norm(errvec)=1.83868e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.54329377027849 +cycle= 149 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 1.01e-14 |ddm|= 2.89e-15 + CPU time for cycle= 149 11.85 sec, wall time 2.79 sec +diis-norm(errvec)=2.04307e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920494 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 150 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 1.3e-14 |ddm|= 1.78e-15 + CPU time for cycle= 150 11.58 sec, wall time 1.94 sec +diis-norm(errvec)=2.28739e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920494 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.54329377027848 +cycle= 151 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 1.06e-14 |ddm|= 3.44e-15 + CPU time for cycle= 151 11.21 sec, wall time 1.87 sec +diis-norm(errvec)=2.21921e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.543293770278492 +cycle= 152 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 1.01e-14 |ddm|= 7.77e-15 + CPU time for cycle= 152 10.72 sec, wall time 1.80 sec +diis-norm(errvec)=1.69516e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920494 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053063 Ecoul = 19.543293770278495 +cycle= 153 E= -54.4011622402521 delta_E= -2.84e-14 |g|= 2.26e-14 |ddm|= 7.77e-15 + CPU time for cycle= 153 11.34 sec, wall time 2.75 sec +diis-norm(errvec)=3.9059e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239992 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 154 E= -54.4011622402521 delta_E= 2.84e-14 |g|= 1.43e-14 |ddm|= 1.09e-14 + CPU time for cycle= 154 11.01 sec, wall time 1.84 sec +diis-norm(errvec)=2.21229e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.54329377027848 +cycle= 155 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 1.48e-14 |ddm|= 3.55e-15 + CPU time for cycle= 155 11.58 sec, wall time 2.80 sec +diis-norm(errvec)=2.22425e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420089 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027849 +cycle= 156 E= -54.4011622402521 delta_E= 2.13e-14 |g|= 1.43e-14 |ddm|= 4.66e-15 + CPU time for cycle= 156 11.62 sec, wall time 2.21 sec +diis-norm(errvec)=2.2589e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053056 Ecoul = 19.543293770278478 +cycle= 157 E= -54.4011622402521 delta_E= 2.13e-14 |g|= 1.57e-14 |ddm|= 3.62e-15 + CPU time for cycle= 157 11.38 sec, wall time 1.82 sec +diis-norm(errvec)=2.66686e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 158 E= -54.4011622402521 delta_E= -2.84e-14 |g|= 1.57e-14 |ddm|= 6.22e-15 + CPU time for cycle= 158 10.82 sec, wall time 1.86 sec +diis-norm(errvec)=3.68695e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 159 E= -54.4011622402521 delta_E= 0 |g|= 1.57e-14 |ddm|= 4.44e-15 + CPU time for cycle= 159 11.14 sec, wall time 2.81 sec +diis-norm(errvec)=1.81726e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053063 Ecoul = 19.5432937702785 +cycle= 160 E= -54.4011622402521 delta_E= -2.84e-14 |g|= 1.15e-14 |ddm|= 4.66e-15 + CPU time for cycle= 160 11.33 sec, wall time 2.12 sec +diis-norm(errvec)=1.24519e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.543293770278485 +cycle= 161 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 1.05e-14 |ddm|= 1.78e-15 + CPU time for cycle= 161 10.78 sec, wall time 1.93 sec +diis-norm(errvec)=1.41313e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053063 Ecoul = 19.543293770278495 +cycle= 162 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 1.64e-14 |ddm|= 1.7e-15 + CPU time for cycle= 162 11.13 sec, wall time 1.86 sec +diis-norm(errvec)=2.09961e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.543293770278495 +cycle= 163 E= -54.4011622402521 delta_E= 2.84e-14 |g|= 1.79e-14 |ddm|= 3.55e-15 + CPU time for cycle= 163 11.09 sec, wall time 1.81 sec +diis-norm(errvec)=1.3658e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.57074123323999 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278478 +cycle= 164 E= -54.4011622402521 delta_E= 0 |g|= 2.07e-14 |ddm|= 2.22e-15 + CPU time for cycle= 164 11.15 sec, wall time 1.90 sec +diis-norm(errvec)=2.3992e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278474 +cycle= 165 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 1.78e-14 |ddm|= 3.33e-15 + CPU time for cycle= 165 10.89 sec, wall time 1.80 sec +diis-norm(errvec)=2.75653e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.54329377027849 +cycle= 166 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 1.21e-14 |ddm|= 1.24e-14 + CPU time for cycle= 166 11.24 sec, wall time 1.90 sec +diis-norm(errvec)=1.99252e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278485 +cycle= 167 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 1.99e-14 |ddm|= 8.99e-15 + CPU time for cycle= 167 10.88 sec, wall time 4.03 sec +diis-norm(errvec)=3.16458e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.57074123323999 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.54329377027849 +cycle= 168 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 2.05e-14 |ddm|= 1.33e-14 + CPU time for cycle= 168 11.00 sec, wall time 1.77 sec +diis-norm(errvec)=3.02322e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.57074123323999 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278478 +cycle= 169 E= -54.4011622402521 delta_E= 2.13e-14 |g|= 1.8e-14 |ddm|= 6.77e-15 + CPU time for cycle= 169 11.39 sec, wall time 1.90 sec +diis-norm(errvec)=1.55867e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278474 +cycle= 170 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 1.78e-14 |ddm|= 3.77e-15 + CPU time for cycle= 170 11.02 sec, wall time 1.81 sec +diis-norm(errvec)=1.88479e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094153 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.543293770278474 +cycle= 171 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 1.12e-14 |ddm|= 4.66e-15 + CPU time for cycle= 171 11.49 sec, wall time 3.58 sec +diis-norm(errvec)=1.59975e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053064 Ecoul = 19.543293770278503 +cycle= 172 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 1e-14 |ddm|= 3.66e-15 + CPU time for cycle= 172 11.32 sec, wall time 2.07 sec +diis-norm(errvec)=3.07447e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.543293770278485 +cycle= 173 E= -54.4011622402521 delta_E= 2.13e-14 |g|= 2.81e-14 |ddm|= 3.04e-15 + CPU time for cycle= 173 11.48 sec, wall time 2.12 sec +diis-norm(errvec)=5.1231e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.57074123323999 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278478 +cycle= 174 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 1.54e-14 |ddm|= 5.77e-15 + CPU time for cycle= 174 11.46 sec, wall time 2.11 sec +diis-norm(errvec)=2.59271e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053057 Ecoul = 19.543293770278467 +cycle= 175 E= -54.4011622402521 delta_E= 0 |g|= 1.58e-14 |ddm|= 7.11e-15 + CPU time for cycle= 175 11.53 sec, wall time 2.17 sec +diis-norm(errvec)=1.89956e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 176 E= -54.4011622402521 delta_E= 0 |g|= 1.14e-14 |ddm|= 1.18e-14 + CPU time for cycle= 176 11.65 sec, wall time 2.12 sec +diis-norm(errvec)=1.37677e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053063 Ecoul = 19.543293770278503 +cycle= 177 E= -54.4011622402521 delta_E= -2.13e-14 |g|= 9.75e-15 |ddm|= 4.11e-15 + CPU time for cycle= 177 11.57 sec, wall time 2.20 sec +diis-norm(errvec)=1.75148e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.54329377027848 +cycle= 178 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 9.46e-15 |ddm|= 6.99e-15 + CPU time for cycle= 178 11.47 sec, wall time 2.09 sec +diis-norm(errvec)=2.23192e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.57074123323999 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.54329377027849 +cycle= 179 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 1.31e-14 |ddm|= 6.11e-15 + CPU time for cycle= 179 11.27 sec, wall time 1.89 sec +diis-norm(errvec)=1.45414e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.57074123323999 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053063 Ecoul = 19.543293770278492 +cycle= 180 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 1.88e-14 |ddm|= 1.78e-15 + CPU time for cycle= 180 11.33 sec, wall time 2.08 sec +diis-norm(errvec)=3.54066e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053053 Ecoul = 19.54329377027846 +cycle= 181 E= -54.4011622402521 delta_E= 6.39e-14 |g|= 2.17e-14 |ddm|= 5.55e-15 + CPU time for cycle= 181 11.46 sec, wall time 2.40 sec +diis-norm(errvec)=2.62853e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.14062899492049 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.54329377027849 +cycle= 182 E= -54.4011622402521 delta_E= -4.26e-14 |g|= 1.36e-14 |ddm|= 6.66e-15 + CPU time for cycle= 182 11.35 sec, wall time 2.42 sec +diis-norm(errvec)=2.74124e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.54329377027849 +cycle= 183 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 7.44e-15 |ddm|= 6.88e-15 + CPU time for cycle= 183 11.39 sec, wall time 2.07 sec +diis-norm(errvec)=1.22258e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278478 +cycle= 184 E= -54.4011622402521 delta_E= 2.13e-14 |g|= 1.71e-14 |ddm|= 3.55e-15 + CPU time for cycle= 184 11.51 sec, wall time 2.55 sec +diis-norm(errvec)=3.43744e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.14062899492049 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053056 Ecoul = 19.54329377027847 +cycle= 185 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 2.4e-14 |ddm|= 3.11e-15 + CPU time for cycle= 185 11.48 sec, wall time 1.86 sec +diis-norm(errvec)=3.13318e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041091 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041091 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278478 +cycle= 186 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 9.66e-15 |ddm|= 6.22e-15 + CPU time for cycle= 186 11.11 sec, wall time 2.87 sec +diis-norm(errvec)=1.77735e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094153 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.543293770278485 +cycle= 187 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 1.38e-14 |ddm|= 1.78e-15 + CPU time for cycle= 187 11.16 sec, wall time 1.84 sec +diis-norm(errvec)=1.72906e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.54329377027849 +cycle= 188 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 1.5e-14 |ddm|= 5.33e-15 + CPU time for cycle= 188 11.12 sec, wall time 1.87 sec +diis-norm(errvec)=1.89582e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278456 +cycle= 189 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 2.29e-14 |ddm|= 7.55e-15 + CPU time for cycle= 189 11.34 sec, wall time 2.44 sec +diis-norm(errvec)=2.54456e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420085 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.54329377027848 +cycle= 190 E= -54.4011622402521 delta_E= 0 |g|= 2.7e-14 |ddm|= 6.55e-15 + CPU time for cycle= 190 11.23 sec, wall time 2.31 sec +diis-norm(errvec)=4.02136e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278478 +cycle= 191 E= -54.4011622402521 delta_E= 2.84e-14 |g|= 1.49e-14 |ddm|= 1.71e-14 + CPU time for cycle= 191 11.68 sec, wall time 2.06 sec +diis-norm(errvec)=2.042e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239992 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053057 Ecoul = 19.54329377027847 +cycle= 192 E= -54.4011622402521 delta_E= 0 |g|= 6.15e-15 |ddm|= 2.78e-15 + CPU time for cycle= 192 11.49 sec, wall time 1.91 sec +diis-norm(errvec)=9.78477e-15 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278492 +cycle= 193 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 1.84e-14 |ddm|= 3e-15 + CPU time for cycle= 193 11.32 sec, wall time 2.21 sec +diis-norm(errvec)=1.96919e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 194 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 1.48e-14 |ddm|= 1.02e-14 + CPU time for cycle= 194 11.62 sec, wall time 2.08 sec +diis-norm(errvec)=3.26445e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278478 +cycle= 195 E= -54.4011622402521 delta_E= 0 |g|= 3.17e-14 |ddm|= 1.22e-14 + CPU time for cycle= 195 11.00 sec, wall time 2.10 sec +diis-norm(errvec)=4.61809e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 196 E= -54.4011622402521 delta_E= 0 |g|= 1.91e-14 |ddm|= 1.18e-14 + CPU time for cycle= 196 11.07 sec, wall time 2.02 sec +diis-norm(errvec)=2.08492e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278485 +cycle= 197 E= -54.4011622402521 delta_E= -2.84e-14 |g|= 2.02e-14 |ddm|= 5.77e-15 + CPU time for cycle= 197 11.36 sec, wall time 1.89 sec +diis-norm(errvec)=3.2967e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.54329377027848 +cycle= 198 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 1.06e-14 |ddm|= 6e-15 + CPU time for cycle= 198 11.62 sec, wall time 2.50 sec +diis-norm(errvec)=2.14932e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.57074123323999 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.54329377027848 +cycle= 199 E= -54.4011622402521 delta_E= 0 |g|= 2.7e-14 |ddm|= 1.71e-14 + CPU time for cycle= 199 11.13 sec, wall time 2.30 sec +diis-norm(errvec)=3.62151e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.57074123323999 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053057 Ecoul = 19.54329377027847 +cycle= 200 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 1.58e-14 |ddm|= 5.77e-15 + CPU time for cycle= 200 11.27 sec, wall time 2.39 sec +diis-norm(errvec)=2.1433e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.57074123323999 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278478 +cycle= 201 E= -54.4011622402521 delta_E= 0 |g|= 2.26e-14 |ddm|= 5.77e-15 + CPU time for cycle= 201 11.47 sec, wall time 2.46 sec +diis-norm(errvec)=1.46541e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.57074123323999 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053056 Ecoul = 19.54329377027847 +cycle= 202 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 1.37e-14 |ddm|= 6.66e-15 + CPU time for cycle= 202 10.93 sec, wall time 1.82 sec +diis-norm(errvec)=1.47393e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.57074123323999 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027847 +cycle= 203 E= -54.4011622402521 delta_E= -2.84e-14 |g|= 1.58e-14 |ddm|= 4.55e-15 + CPU time for cycle= 203 11.12 sec, wall time 2.53 sec +diis-norm(errvec)=1.92093e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.57074123323999 LUMO (Ag) = 0.120646372041095 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041095 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.54329377027848 +cycle= 204 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 9.45e-15 |ddm|= 6.66e-15 + CPU time for cycle= 204 11.67 sec, wall time 2.09 sec +diis-norm(errvec)=2.67953e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.57074123323999 LUMO (Ag) = 0.120646372041095 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041095 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 205 E= -54.4011622402521 delta_E= 2.84e-14 |g|= 1.6e-14 |ddm|= 3.77e-15 + CPU time for cycle= 205 11.58 sec, wall time 2.22 sec +diis-norm(errvec)=2.50626e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.57074123323999 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 206 E= -54.4011622402521 delta_E= 0 |g|= 8.69e-15 |ddm|= 4.11e-15 + CPU time for cycle= 206 11.44 sec, wall time 1.98 sec +diis-norm(errvec)=1.9942e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.54329377027849 +cycle= 207 E= -54.4011622402521 delta_E= -2.13e-14 |g|= 1.36e-14 |ddm|= 4.44e-15 + CPU time for cycle= 207 11.09 sec, wall time 1.80 sec +diis-norm(errvec)=2.03274e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.57074123323999 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.543293770278478 +cycle= 208 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 1.3e-14 |ddm|= 5.44e-15 + CPU time for cycle= 208 11.59 sec, wall time 1.90 sec +diis-norm(errvec)=1.31602e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.57074123323999 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420089 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 209 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 1.51e-14 |ddm|= 2.66e-15 + CPU time for cycle= 209 11.20 sec, wall time 1.91 sec +diis-norm(errvec)=2.21598e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.57074123323999 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278478 +cycle= 210 E= -54.4011622402521 delta_E= 0 |g|= 1.18e-14 |ddm|= 9.55e-15 + CPU time for cycle= 210 11.23 sec, wall time 3.68 sec +diis-norm(errvec)=1.87595e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278485 +cycle= 211 E= -54.4011622402521 delta_E= 0 |g|= 1.02e-14 |ddm|= 1.1e-14 + CPU time for cycle= 211 11.47 sec, wall time 2.11 sec +diis-norm(errvec)=2.64632e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.57074123323999 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 212 E= -54.4011622402521 delta_E= 0 |g|= 2.09e-14 |ddm|= 9.77e-15 + CPU time for cycle= 212 11.39 sec, wall time 2.43 sec +diis-norm(errvec)=2.76533e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.57074123323999 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278474 +cycle= 213 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 1.86e-14 |ddm|= 4.55e-15 + CPU time for cycle= 213 11.35 sec, wall time 2.20 sec +diis-norm(errvec)=1.61884e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.57074123323999 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278478 +cycle= 214 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 1.75e-14 |ddm|= 1.04e-14 + CPU time for cycle= 214 11.19 sec, wall time 1.76 sec +diis-norm(errvec)=2.14145e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.57074123323999 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278478 +cycle= 215 E= -54.4011622402521 delta_E= 0 |g|= 1.93e-14 |ddm|= 1.2e-14 + CPU time for cycle= 215 11.07 sec, wall time 1.89 sec +diis-norm(errvec)=2.35659e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.54329377027848 +cycle= 216 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 8.49e-15 |ddm|= 9.99e-15 + CPU time for cycle= 216 10.46 sec, wall time 1.71 sec +diis-norm(errvec)=1.88776e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278485 +cycle= 217 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 2.07e-14 |ddm|= 6e-15 + CPU time for cycle= 217 10.72 sec, wall time 1.79 sec +diis-norm(errvec)=2.47395e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.543293770278495 +cycle= 218 E= -54.4011622402521 delta_E= 0 |g|= 2.11e-14 |ddm|= 3.11e-15 + CPU time for cycle= 218 11.46 sec, wall time 3.32 sec +diis-norm(errvec)=3.86563e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053057 Ecoul = 19.543293770278467 +cycle= 219 E= -54.4011622402521 delta_E= 0 |g|= 2.26e-14 |ddm|= 2.66e-15 + CPU time for cycle= 219 11.33 sec, wall time 1.89 sec +diis-norm(errvec)=3.10359e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.5432937702785 +cycle= 220 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 1.86e-14 |ddm|= 6.88e-15 + CPU time for cycle= 220 11.34 sec, wall time 1.89 sec +diis-norm(errvec)=5.12298e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278485 +cycle= 221 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 2.19e-14 |ddm|= 4.66e-15 + CPU time for cycle= 221 11.49 sec, wall time 3.35 sec +diis-norm(errvec)=3.45759e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 222 E= -54.4011622402521 delta_E= 0 |g|= 1.77e-14 |ddm|= 5.44e-15 + CPU time for cycle= 222 11.07 sec, wall time 1.87 sec +diis-norm(errvec)=3.60421e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.543293770278485 +cycle= 223 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 1.98e-14 |ddm|= 2.22e-15 + CPU time for cycle= 223 10.99 sec, wall time 1.80 sec +diis-norm(errvec)=2.20329e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.54329377027849 +cycle= 224 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 1.52e-14 |ddm|= 4.88e-15 + CPU time for cycle= 224 11.45 sec, wall time 2.92 sec +diis-norm(errvec)=2.19182e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.5432937702785 +cycle= 225 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 1.72e-14 |ddm|= 6.11e-15 + CPU time for cycle= 225 11.56 sec, wall time 2.30 sec +diis-norm(errvec)=1.36213e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.57074123323999 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053057 Ecoul = 19.54329377027847 +cycle= 226 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 1.33e-14 |ddm|= 3.77e-15 + CPU time for cycle= 226 11.58 sec, wall time 1.87 sec +diis-norm(errvec)=2.09801e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 227 E= -54.4011622402521 delta_E= 0 |g|= 1.57e-14 |ddm|= 3.77e-15 + CPU time for cycle= 227 11.41 sec, wall time 1.90 sec +diis-norm(errvec)=1.72704e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.54329377027849 +cycle= 228 E= -54.4011622402521 delta_E= -2.13e-14 |g|= 1.1e-14 |ddm|= 2.22e-15 + CPU time for cycle= 228 11.19 sec, wall time 2.84 sec +diis-norm(errvec)=1.47995e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027847 +cycle= 229 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 1.63e-14 |ddm|= 5.77e-15 + CPU time for cycle= 229 11.51 sec, wall time 1.88 sec +diis-norm(errvec)=2.17774e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053057 Ecoul = 19.543293770278474 +cycle= 230 E= -54.4011622402521 delta_E= 2.13e-14 |g|= 2.76e-14 |ddm|= 3.33e-15 + CPU time for cycle= 230 10.80 sec, wall time 1.78 sec +diis-norm(errvec)=3.04415e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 231 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 1.05e-14 |ddm|= 7.11e-15 + CPU time for cycle= 231 10.99 sec, wall time 2.96 sec +diis-norm(errvec)=1.44212e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278495 +cycle= 232 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 8.95e-15 |ddm|= 2.78e-15 + CPU time for cycle= 232 11.41 sec, wall time 1.87 sec +diis-norm(errvec)=1.09243e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027847 +cycle= 233 E= -54.4011622402521 delta_E= 0 |g|= 2.57e-14 |ddm|= 3.11e-15 + CPU time for cycle= 233 11.28 sec, wall time 1.87 sec +diis-norm(errvec)=3.31758e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239992 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239993 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 234 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 1.7e-14 |ddm|= 7.99e-15 + CPU time for cycle= 234 11.28 sec, wall time 1.89 sec +diis-norm(errvec)=3.74756e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053063 Ecoul = 19.5432937702785 +cycle= 235 E= -54.4011622402521 delta_E= -2.84e-14 |g|= 1.84e-14 |ddm|= 4.13e-15 + CPU time for cycle= 235 11.36 sec, wall time 2.83 sec +diis-norm(errvec)=2.26579e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.543293770278485 +cycle= 236 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 7.9e-15 |ddm|= 4.88e-15 + CPU time for cycle= 236 11.01 sec, wall time 1.87 sec +diis-norm(errvec)=2.707e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278495 +cycle= 237 E= -54.4011622402521 delta_E= 0 |g|= 1.54e-14 |ddm|= 3e-15 + CPU time for cycle= 237 11.62 sec, wall time 2.73 sec +diis-norm(errvec)=1.81715e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027849 +cycle= 238 E= -54.4011622402521 delta_E= 2.13e-14 |g|= 1.18e-14 |ddm|= 7.11e-15 + CPU time for cycle= 238 11.15 sec, wall time 2.70 sec +diis-norm(errvec)=2.77457e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 239 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 2.26e-14 |ddm|= 4e-15 + CPU time for cycle= 239 11.67 sec, wall time 1.91 sec +diis-norm(errvec)=3.25498e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278478 +cycle= 240 E= -54.4011622402521 delta_E= 0 |g|= 2.01e-14 |ddm|= 1.03e-14 + CPU time for cycle= 240 11.39 sec, wall time 1.87 sec +diis-norm(errvec)=3.50866e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278485 +cycle= 241 E= -54.4011622402521 delta_E= 0 |g|= 1.34e-14 |ddm|= 4.22e-15 + CPU time for cycle= 241 10.98 sec, wall time 2.77 sec +diis-norm(errvec)=2.6667e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278485 +cycle= 242 E= -54.4011622402521 delta_E= -2.84e-14 |g|= 1.39e-14 |ddm|= 6.66e-15 + CPU time for cycle= 242 10.95 sec, wall time 1.83 sec +diis-norm(errvec)=1.34546e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278492 +cycle= 243 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 7.87e-15 |ddm|= 2.66e-15 + CPU time for cycle= 243 10.83 sec, wall time 1.79 sec +diis-norm(errvec)=1.69864e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.543293770278492 +cycle= 244 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 1.53e-14 |ddm|= 3.89e-15 + CPU time for cycle= 244 10.67 sec, wall time 3.02 sec +diis-norm(errvec)=2.15558e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.54329377027849 +cycle= 245 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 1.44e-14 |ddm|= 3.33e-15 + CPU time for cycle= 245 10.95 sec, wall time 1.78 sec +diis-norm(errvec)=1.64657e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.543293770278492 +cycle= 246 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 1.25e-14 |ddm|= 3.66e-15 + CPU time for cycle= 246 11.03 sec, wall time 2.51 sec +diis-norm(errvec)=1.82099e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278478 +cycle= 247 E= -54.4011622402521 delta_E= 0 |g|= 2.47e-14 |ddm|= 1.09e-14 + CPU time for cycle= 247 11.15 sec, wall time 1.79 sec +diis-norm(errvec)=2.77655e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.54329377027848 +cycle= 248 E= -54.4011622402521 delta_E= -2.84e-14 |g|= 2.44e-14 |ddm|= 6e-15 + CPU time for cycle= 248 11.15 sec, wall time 2.71 sec +diis-norm(errvec)=3.78819e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278485 +cycle= 249 E= -54.4011622402521 delta_E= 2.84e-14 |g|= 3.35e-14 |ddm|= 1.24e-14 + CPU time for cycle= 249 10.44 sec, wall time 1.69 sec +diis-norm(errvec)=4.87502e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.54329377027849 +cycle= 250 E= -54.4011622402521 delta_E= -2.13e-14 |g|= 1.41e-14 |ddm|= 1.09e-14 + CPU time for cycle= 250 11.04 sec, wall time 2.25 sec +diis-norm(errvec)=1.96614e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.543293770278474 +cycle= 251 E= -54.4011622402521 delta_E= 0 |g|= 1.38e-14 |ddm|= 4.22e-15 + CPU time for cycle= 251 10.93 sec, wall time 1.84 sec +diis-norm(errvec)=2.00959e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053057 Ecoul = 19.543293770278467 +cycle= 252 E= -54.4011622402521 delta_E= 2.13e-14 |g|= 1.78e-14 |ddm|= 3.11e-15 + CPU time for cycle= 252 11.02 sec, wall time 2.58 sec +diis-norm(errvec)=2.02411e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053057 Ecoul = 19.54329377027848 +cycle= 253 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 2.77e-14 |ddm|= 4.66e-15 + CPU time for cycle= 253 11.53 sec, wall time 1.98 sec +diis-norm(errvec)=4.02264e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278474 +cycle= 254 E= -54.4011622402521 delta_E= -2.13e-14 |g|= 1.95e-14 |ddm|= 2.89e-15 + CPU time for cycle= 254 10.90 sec, wall time 1.75 sec +diis-norm(errvec)=3.85145e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239992 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278495 +cycle= 255 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 1.4e-14 |ddm|= 1.2e-14 + CPU time for cycle= 255 10.44 sec, wall time 1.71 sec +diis-norm(errvec)=3.10368e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041095 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041095 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278485 +cycle= 256 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 2e-14 |ddm|= 2.66e-15 + CPU time for cycle= 256 10.73 sec, wall time 2.82 sec +diis-norm(errvec)=3.57685e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920494 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278492 +cycle= 257 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 1.8e-14 |ddm|= 6.66e-15 + CPU time for cycle= 257 10.92 sec, wall time 1.86 sec +diis-norm(errvec)=2.01668e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278474 +cycle= 258 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 1.55e-14 |ddm|= 9.1e-15 + CPU time for cycle= 258 11.09 sec, wall time 2.99 sec +diis-norm(errvec)=1.99993e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 259 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 1.82e-14 |ddm|= 9.99e-15 + CPU time for cycle= 259 11.20 sec, wall time 1.84 sec +diis-norm(errvec)=2.45634e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 260 E= -54.4011622402521 delta_E= 0 |g|= 8.08e-15 |ddm|= 4.88e-15 + CPU time for cycle= 260 10.51 sec, wall time 1.78 sec +diis-norm(errvec)=1.22273e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053057 Ecoul = 19.543293770278485 +cycle= 261 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 1.35e-14 |ddm|= 5.33e-15 + CPU time for cycle= 261 11.04 sec, wall time 2.91 sec +diis-norm(errvec)=2.58413e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278503 +cycle= 262 E= -54.4011622402521 delta_E= -2.13e-14 |g|= 1.91e-14 |ddm|= 2.22e-15 + CPU time for cycle= 262 10.35 sec, wall time 1.68 sec +diis-norm(errvec)=2.42815e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053057 Ecoul = 19.543293770278478 +cycle= 263 E= -54.4011622402521 delta_E= 2.13e-14 |g|= 1.94e-14 |ddm|= 9.55e-15 + CPU time for cycle= 263 10.50 sec, wall time 1.80 sec +diis-norm(errvec)=1.95364e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053066 Ecoul = 19.54329377027851 +cycle= 264 E= -54.4011622402521 delta_E= -5.68e-14 |g|= 1.88e-14 |ddm|= 4.66e-15 + CPU time for cycle= 264 10.88 sec, wall time 1.80 sec +diis-norm(errvec)=3.21112e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053063 Ecoul = 19.5432937702785 +cycle= 265 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 1.13e-14 |ddm|= 9.99e-15 + CPU time for cycle= 265 11.21 sec, wall time 2.72 sec +diis-norm(errvec)=2.25616e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.57074123323999 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278485 +cycle= 266 E= -54.4011622402521 delta_E= 2.84e-14 |g|= 8.69e-15 |ddm|= 1.33e-14 + CPU time for cycle= 266 10.53 sec, wall time 1.77 sec +diis-norm(errvec)=1.79983e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.57074123323999 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.54329377027849 +cycle= 267 E= -54.4011622402521 delta_E= -2.13e-14 |g|= 2.37e-14 |ddm|= 2.44e-15 + CPU time for cycle= 267 10.76 sec, wall time 1.80 sec +diis-norm(errvec)=2.15185e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.57074123323999 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420089 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053056 Ecoul = 19.543293770278478 +cycle= 268 E= -54.4011622402521 delta_E= 4.97e-14 |g|= 1.75e-14 |ddm|= 1.04e-14 + CPU time for cycle= 268 10.80 sec, wall time 3.11 sec +diis-norm(errvec)=2.71254e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.57074123323999 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094147 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.54329377027848 +cycle= 269 E= -54.4011622402521 delta_E= -4.26e-14 |g|= 2.14e-14 |ddm|= 2.78e-15 + CPU time for cycle= 269 11.43 sec, wall time 1.89 sec +diis-norm(errvec)=2.6606e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.57074123323999 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.543293770278492 +cycle= 270 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 1.19e-14 |ddm|= 5e-15 + CPU time for cycle= 270 10.82 sec, wall time 1.80 sec +diis-norm(errvec)=1.85151e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.57074123323999 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053056 Ecoul = 19.543293770278474 +cycle= 271 E= -54.4011622402521 delta_E= 2.13e-14 |g|= 1.38e-14 |ddm|= 3.77e-15 + CPU time for cycle= 271 10.80 sec, wall time 1.80 sec +diis-norm(errvec)=2.01601e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.57074123323999 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.543293770278492 +cycle= 272 E= -54.4011622402521 delta_E= -2.13e-14 |g|= 1.07e-14 |ddm|= 4.22e-15 + CPU time for cycle= 272 11.49 sec, wall time 3.01 sec +diis-norm(errvec)=2.27045e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278478 +cycle= 273 E= -54.4011622402521 delta_E= 0 |g|= 1.97e-14 |ddm|= 4e-15 + CPU time for cycle= 273 11.27 sec, wall time 2.31 sec +diis-norm(errvec)=2.98117e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.14062899492049 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053056 Ecoul = 19.543293770278463 +cycle= 274 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 1.26e-14 |ddm|= 9.1e-15 + CPU time for cycle= 274 10.65 sec, wall time 1.78 sec +diis-norm(errvec)=1.98878e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239992 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278485 +cycle= 275 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 1.26e-14 |ddm|= 3.77e-15 + CPU time for cycle= 275 11.25 sec, wall time 2.22 sec +diis-norm(errvec)=1.48259e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041091 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041091 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.54329377027849 +cycle= 276 E= -54.4011622402521 delta_E= -2.13e-14 |g|= 1.44e-14 |ddm|= 3.11e-15 + CPU time for cycle= 276 11.08 sec, wall time 1.78 sec +diis-norm(errvec)=1.61822e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239992 LUMO (Ag) = 0.120646372041091 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041091 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.54329377027849 +cycle= 277 E= -54.4011622402521 delta_E= 0 |g|= 1.41e-14 |ddm|= 2.66e-15 + CPU time for cycle= 277 10.68 sec, wall time 1.80 sec +diis-norm(errvec)=2.25912e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.543293770278485 +cycle= 278 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 1.02e-14 |ddm|= 2.78e-15 + CPU time for cycle= 278 11.13 sec, wall time 2.84 sec +diis-norm(errvec)=1.4386e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.54329377027849 +cycle= 279 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 1.79e-14 |ddm|= 2.22e-15 + CPU time for cycle= 279 10.97 sec, wall time 1.77 sec +diis-norm(errvec)=1.27885e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278492 +cycle= 280 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 1.06e-14 |ddm|= 1.38e-14 + CPU time for cycle= 280 11.14 sec, wall time 1.89 sec +diis-norm(errvec)=2.55161e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 281 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 1.93e-14 |ddm|= 1.67e-15 + CPU time for cycle= 281 11.69 sec, wall time 2.81 sec +diis-norm(errvec)=2.5204e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278492 +cycle= 282 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 1.64e-14 |ddm|= 9.1e-15 + CPU time for cycle= 282 10.84 sec, wall time 1.79 sec +diis-norm(errvec)=2.22063e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094148 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.54329377027848 +cycle= 283 E= -54.4011622402521 delta_E= 0 |g|= 1.95e-14 |ddm|= 2.89e-15 + CPU time for cycle= 283 11.63 sec, wall time 2.99 sec +diis-norm(errvec)=2.55661e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027849 +cycle= 284 E= -54.4011622402521 delta_E= 2.13e-14 |g|= 1.83e-14 |ddm|= 4.22e-15 + CPU time for cycle= 284 10.62 sec, wall time 1.71 sec +diis-norm(errvec)=2.0698e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.54329377027849 +cycle= 285 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 1.58e-14 |ddm|= 3.77e-15 + CPU time for cycle= 285 10.52 sec, wall time 2.70 sec +diis-norm(errvec)=3.39765e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420089 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278492 +cycle= 286 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 2.07e-14 |ddm|= 9.99e-15 + CPU time for cycle= 286 11.02 sec, wall time 1.81 sec +diis-norm(errvec)=2.3118e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.57074123323999 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278495 +cycle= 287 E= -54.4011622402521 delta_E= 0 |g|= 2.37e-14 |ddm|= 9.33e-15 + CPU time for cycle= 287 10.76 sec, wall time 1.79 sec +diis-norm(errvec)=3.57692e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.57074123323999 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 288 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 1.63e-14 |ddm|= 5.33e-15 + CPU time for cycle= 288 10.79 sec, wall time 1.80 sec +diis-norm(errvec)=1.99077e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.57074123323999 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053056 Ecoul = 19.54329377027847 +cycle= 289 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 1.44e-14 |ddm|= 3.33e-15 + CPU time for cycle= 289 11.36 sec, wall time 2.83 sec +diis-norm(errvec)=2.10763e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.57074123323999 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278474 +cycle= 290 E= -54.4011622402521 delta_E= -2.13e-14 |g|= 1.23e-14 |ddm|= 2.59e-15 + CPU time for cycle= 290 10.71 sec, wall time 1.77 sec +diis-norm(errvec)=1.26082e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.57074123323999 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053057 Ecoul = 19.543293770278478 +cycle= 291 E= -54.4011622402521 delta_E= 2.13e-14 |g|= 1.31e-14 |ddm|= 3.82e-15 + CPU time for cycle= 291 10.69 sec, wall time 1.72 sec +diis-norm(errvec)=2.18027e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.57074123323999 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027847 +cycle= 292 E= -54.4011622402521 delta_E= -2.84e-14 |g|= 1.37e-14 |ddm|= 3.66e-15 + CPU time for cycle= 292 10.90 sec, wall time 1.88 sec +diis-norm(errvec)=1.65527e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.57074123323999 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278478 +cycle= 293 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 1.42e-14 |ddm|= 3.22e-15 + CPU time for cycle= 293 11.16 sec, wall time 2.90 sec +diis-norm(errvec)=2.2941e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.543293770278478 +cycle= 294 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 1.68e-14 |ddm|= 4.11e-15 + CPU time for cycle= 294 10.79 sec, wall time 1.72 sec +diis-norm(errvec)=2.73817e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053057 Ecoul = 19.543293770278474 +cycle= 295 E= -54.4011622402521 delta_E= 2.13e-14 |g|= 2.45e-14 |ddm|= 4.44e-15 + CPU time for cycle= 295 10.23 sec, wall time 1.78 sec +diis-norm(errvec)=2.47361e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239992 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278485 +cycle= 296 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 1.23e-14 |ddm|= 2.89e-15 + CPU time for cycle= 296 11.34 sec, wall time 2.83 sec +diis-norm(errvec)=1.86514e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094153 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278485 +cycle= 297 E= -54.4011622402521 delta_E= 0 |g|= 1.73e-14 |ddm|= 3.77e-15 + CPU time for cycle= 297 10.69 sec, wall time 1.78 sec +diis-norm(errvec)=2.2718e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.54329377027849 +cycle= 298 E= -54.4011622402521 delta_E= -2.13e-14 |g|= 2e-14 |ddm|= 2e-15 + CPU time for cycle= 298 11.03 sec, wall time 1.81 sec +diis-norm(errvec)=2.38596e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.54329377027849 +cycle= 299 E= -54.4011622402521 delta_E= 0 |g|= 2.82e-14 |ddm|= 6.22e-15 + CPU time for cycle= 299 11.14 sec, wall time 1.89 sec +diis-norm(errvec)=2.28746e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.57074123323999 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.543293770278485 +cycle= 300 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 7.18e-15 |ddm|= 2e-15 + CPU time for cycle= 300 11.23 sec, wall time 2.92 sec +diis-norm(errvec)=1.77213e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.57074123323999 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094153 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 301 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 3.01e-14 |ddm|= 2.49e-15 + CPU time for cycle= 301 10.84 sec, wall time 1.79 sec +diis-norm(errvec)=2.1318e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.57074123323999 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278485 +cycle= 302 E= -54.4011622402521 delta_E= -2.84e-14 |g|= 1.57e-14 |ddm|= 4.22e-15 + CPU time for cycle= 302 11.00 sec, wall time 1.89 sec +diis-norm(errvec)=2.24034e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.57074123323999 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278474 +cycle= 303 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 1.91e-14 |ddm|= 8.44e-15 + CPU time for cycle= 303 10.71 sec, wall time 2.83 sec +diis-norm(errvec)=3.39337e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.57074123323999 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.543293770278478 +cycle= 304 E= -54.4011622402521 delta_E= 2.13e-14 |g|= 2.68e-14 |ddm|= 3.33e-15 + CPU time for cycle= 304 10.63 sec, wall time 1.78 sec +diis-norm(errvec)=4.09332e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.57074123323999 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278478 +cycle= 305 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 4.2e-14 |ddm|= 6.22e-15 + CPU time for cycle= 305 10.72 sec, wall time 1.81 sec +diis-norm(errvec)=5.43933e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.57074123323999 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278485 +cycle= 306 E= -54.4011622402521 delta_E= -2.84e-14 |g|= 9.42e-15 |ddm|= 1.04e-14 + CPU time for cycle= 306 10.81 sec, wall time 2.95 sec +diis-norm(errvec)=1.45776e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278478 +cycle= 307 E= -54.4011622402521 delta_E= 0 |g|= 2.13e-14 |ddm|= 1.13e-14 + CPU time for cycle= 307 10.70 sec, wall time 1.66 sec +diis-norm(errvec)=4.04425e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.54329377027848 +cycle= 308 E= -54.4011622402521 delta_E= 0 |g|= 8.6e-15 |ddm|= 6.55e-15 + CPU time for cycle= 308 10.70 sec, wall time 1.79 sec +diis-norm(errvec)=2.39841e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.54329377027849 +cycle= 309 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 1.23e-14 |ddm|= 2.22e-15 + CPU time for cycle= 309 11.25 sec, wall time 2.52 sec +diis-norm(errvec)=1.63341e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.543293770278474 +cycle= 310 E= -54.4011622402521 delta_E= 0 |g|= 1.33e-14 |ddm|= 2.22e-15 + CPU time for cycle= 310 10.98 sec, wall time 2.20 sec +diis-norm(errvec)=1.12284e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.543293770278495 +cycle= 311 E= -54.4011622402521 delta_E= 2.13e-14 |g|= 1.72e-14 |ddm|= 6.66e-15 + CPU time for cycle= 311 11.19 sec, wall time 1.79 sec +diis-norm(errvec)=2.21017e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.543293770278485 +cycle= 312 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 2.57e-14 |ddm|= 5.55e-15 + CPU time for cycle= 312 11.25 sec, wall time 2.69 sec +diis-norm(errvec)=3.2915e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278485 +cycle= 313 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 9.99e-15 |ddm|= 7.99e-15 + CPU time for cycle= 313 11.18 sec, wall time 1.80 sec +diis-norm(errvec)=1.71202e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.54329377027849 +cycle= 314 E= -54.4011622402521 delta_E= -2.13e-14 |g|= 2.33e-14 |ddm|= 3.89e-15 + CPU time for cycle= 314 10.97 sec, wall time 2.32 sec +diis-norm(errvec)=2.92883e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.543293770278485 +cycle= 315 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 1.52e-14 |ddm|= 1.04e-14 + CPU time for cycle= 315 10.60 sec, wall time 2.79 sec +diis-norm(errvec)=2.80479e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053057 Ecoul = 19.543293770278474 +cycle= 316 E= -54.4011622402521 delta_E= 2.13e-14 |g|= 1.83e-14 |ddm|= 1.78e-15 + CPU time for cycle= 316 11.01 sec, wall time 1.78 sec +diis-norm(errvec)=3.01013e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.543293770278485 +cycle= 317 E= -54.4011622402521 delta_E= -2.13e-14 |g|= 3.34e-14 |ddm|= 4.11e-15 + CPU time for cycle= 317 11.48 sec, wall time 2.51 sec +diis-norm(errvec)=4.28804e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 318 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 1.53e-14 |ddm|= 6.55e-15 + CPU time for cycle= 318 11.14 sec, wall time 2.03 sec +diis-norm(errvec)=1.55962e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278503 +cycle= 319 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 1.4e-14 |ddm|= 2.89e-15 + CPU time for cycle= 319 11.27 sec, wall time 1.99 sec +diis-norm(errvec)=2.05057e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278474 +cycle= 320 E= -54.4011622402521 delta_E= 0 |g|= 1.22e-14 |ddm|= 1.04e-14 + CPU time for cycle= 320 11.18 sec, wall time 1.87 sec +diis-norm(errvec)=1.98272e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053057 Ecoul = 19.543293770278478 +cycle= 321 E= -54.4011622402521 delta_E= 2.13e-14 |g|= 1.57e-14 |ddm|= 2.02e-15 + CPU time for cycle= 321 11.29 sec, wall time 2.57 sec +diis-norm(errvec)=2.84152e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278474 +cycle= 322 E= -54.4011622402521 delta_E= -2.13e-14 |g|= 1.87e-14 |ddm|= 4.66e-15 + CPU time for cycle= 322 11.49 sec, wall time 1.85 sec +diis-norm(errvec)=2.66707e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053056 Ecoul = 19.543293770278467 +cycle= 323 E= -54.4011622402521 delta_E= 2.13e-14 |g|= 2.28e-14 |ddm|= 7.99e-15 + CPU time for cycle= 323 11.00 sec, wall time 1.87 sec +diis-norm(errvec)=3.69742e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 324 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 1.28e-14 |ddm|= 5.33e-15 + CPU time for cycle= 324 11.09 sec, wall time 3.14 sec +diis-norm(errvec)=2.71368e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278492 +cycle= 325 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 2.13e-14 |ddm|= 4.88e-15 + CPU time for cycle= 325 11.84 sec, wall time 2.24 sec +diis-norm(errvec)=3.43404e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.54329377027849 +cycle= 326 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 1.57e-14 |ddm|= 1.58e-14 + CPU time for cycle= 326 11.92 sec, wall time 2.16 sec +diis-norm(errvec)=2.78219e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278474 +cycle= 327 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 8.93e-15 |ddm|= 7.55e-15 + CPU time for cycle= 327 11.68 sec, wall time 1.94 sec +diis-norm(errvec)=3.60331e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053056 Ecoul = 19.54329377027847 +cycle= 328 E= -54.4011622402521 delta_E= 2.13e-14 |g|= 1.26e-14 |ddm|= 3.55e-15 + CPU time for cycle= 328 11.54 sec, wall time 1.88 sec +diis-norm(errvec)=2.78567e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920494 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 329 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 1.42e-14 |ddm|= 5.77e-15 + CPU time for cycle= 329 11.65 sec, wall time 1.98 sec +diis-norm(errvec)=2.75575e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.54329377027849 +cycle= 330 E= -54.4011622402521 delta_E= -2.13e-14 |g|= 3.16e-14 |ddm|= 3.18e-15 + CPU time for cycle= 330 11.60 sec, wall time 2.04 sec +diis-norm(errvec)=4.63985e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094153 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053056 Ecoul = 19.543293770278478 +cycle= 331 E= -54.4011622402521 delta_E= 4.97e-14 |g|= 2.03e-14 |ddm|= 3.11e-15 + CPU time for cycle= 331 11.65 sec, wall time 2.06 sec +diis-norm(errvec)=1.71563e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278495 +cycle= 332 E= -54.4011622402521 delta_E= -4.26e-14 |g|= 1.27e-14 |ddm|= 7.55e-15 + CPU time for cycle= 332 11.74 sec, wall time 2.04 sec +diis-norm(errvec)=2.45747e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278495 +cycle= 333 E= -54.4011622402521 delta_E= 0 |g|= 1.73e-14 |ddm|= 6.22e-15 + CPU time for cycle= 333 11.76 sec, wall time 2.03 sec +diis-norm(errvec)=2.85445e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 334 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 3.14e-14 |ddm|= 7.99e-15 + CPU time for cycle= 334 11.77 sec, wall time 1.95 sec +diis-norm(errvec)=3.27695e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278495 +cycle= 335 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 1.55e-14 |ddm|= 2.76e-15 + CPU time for cycle= 335 11.61 sec, wall time 2.04 sec +diis-norm(errvec)=1.16204e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278495 +cycle= 336 E= -54.4011622402521 delta_E= 0 |g|= 2.03e-14 |ddm|= 6.55e-15 + CPU time for cycle= 336 11.33 sec, wall time 1.92 sec +diis-norm(errvec)=1.27944e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053063 Ecoul = 19.543293770278495 +cycle= 337 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 9.32e-15 |ddm|= 5.33e-15 + CPU time for cycle= 337 11.39 sec, wall time 1.86 sec +diis-norm(errvec)=1.00037e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278467 +cycle= 338 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 3.38e-14 |ddm|= 6.44e-15 + CPU time for cycle= 338 11.47 sec, wall time 1.96 sec +diis-norm(errvec)=4.05733e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420089 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053063 Ecoul = 19.543293770278485 +cycle= 339 E= -54.4011622402521 delta_E= -2.84e-14 |g|= 2.22e-14 |ddm|= 5.33e-15 + CPU time for cycle= 339 11.45 sec, wall time 1.97 sec +diis-norm(errvec)=3.80383e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.54329377027848 +cycle= 340 E= -54.4011622402521 delta_E= 2.84e-14 |g|= 1.74e-14 |ddm|= 8.88e-15 + CPU time for cycle= 340 11.60 sec, wall time 1.94 sec +diis-norm(errvec)=1.5882e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.543293770278492 +cycle= 341 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 2.2e-14 |ddm|= 6.22e-15 + CPU time for cycle= 341 11.06 sec, wall time 1.80 sec +diis-norm(errvec)=2.24953e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.57074123323999 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420089 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.54329377027849 +cycle= 342 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 1.34e-14 |ddm|= 1.13e-14 + CPU time for cycle= 342 10.82 sec, wall time 2.63 sec +diis-norm(errvec)=1.49982e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.57074123323999 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278485 +cycle= 343 E= -54.4011622402521 delta_E= -2.13e-14 |g|= 1.82e-14 |ddm|= 2.89e-15 + CPU time for cycle= 343 11.45 sec, wall time 1.86 sec +diis-norm(errvec)=2.21954e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420089 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 344 E= -54.4011622402521 delta_E= 2.84e-14 |g|= 1.66e-14 |ddm|= 5.77e-15 + CPU time for cycle= 344 11.39 sec, wall time 2.40 sec +diis-norm(errvec)=2.35691e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.543293770278485 +cycle= 345 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 1.02e-14 |ddm|= 4.22e-15 + CPU time for cycle= 345 11.00 sec, wall time 1.79 sec +diis-norm(errvec)=2.43812e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420089 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027849 +cycle= 346 E= -54.4011622402521 delta_E= 2.13e-14 |g|= 1.45e-14 |ddm|= 1.44e-15 + CPU time for cycle= 346 11.57 sec, wall time 2.61 sec +diis-norm(errvec)=2.26504e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278492 +cycle= 347 E= -54.4011622402521 delta_E= -2.13e-14 |g|= 1.21e-14 |ddm|= 2.89e-15 + CPU time for cycle= 347 10.91 sec, wall time 1.78 sec +diis-norm(errvec)=2.20041e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278474 +cycle= 348 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 2.49e-14 |ddm|= 2.22e-15 + CPU time for cycle= 348 11.13 sec, wall time 2.73 sec +diis-norm(errvec)=4.13223e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278474 +cycle= 349 E= -54.4011622402521 delta_E= 0 |g|= 1.07e-14 |ddm|= 9.55e-15 + CPU time for cycle= 349 11.42 sec, wall time 1.88 sec +diis-norm(errvec)=2.22666e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053057 Ecoul = 19.543293770278474 +cycle= 350 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 2.48e-14 |ddm|= 2.66e-15 + CPU time for cycle= 350 11.07 sec, wall time 2.31 sec +diis-norm(errvec)=4.13317e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053057 Ecoul = 19.54329377027847 +cycle= 351 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 2.21e-14 |ddm|= 1.04e-14 + CPU time for cycle= 351 11.16 sec, wall time 2.47 sec +diis-norm(errvec)=1.82377e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.54329377027847 +cycle= 352 E= -54.4011622402521 delta_E= -2.84e-14 |g|= 1.54e-14 |ddm|= 6.22e-15 + CPU time for cycle= 352 11.17 sec, wall time 1.82 sec +diis-norm(errvec)=1.85226e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.54329377027849 +cycle= 353 E= -54.4011622402521 delta_E= 2.13e-14 |g|= 2.05e-14 |ddm|= 5.77e-15 + CPU time for cycle= 353 11.03 sec, wall time 1.88 sec +diis-norm(errvec)=3.22524e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239992 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.54329377027849 +cycle= 354 E= -54.4011622402521 delta_E= 0 |g|= 1.33e-14 |ddm|= 7.77e-15 + CPU time for cycle= 354 10.62 sec, wall time 1.71 sec +diis-norm(errvec)=3.35181e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239992 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278474 +cycle= 355 E= -54.4011622402521 delta_E= 0 |g|= 2.09e-14 |ddm|= 6.22e-15 + CPU time for cycle= 355 10.28 sec, wall time 1.70 sec +diis-norm(errvec)=3.44786e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094153 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 356 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 1.77e-14 |ddm|= 1.07e-14 + CPU time for cycle= 356 11.27 sec, wall time 3.12 sec +diis-norm(errvec)=3.92719e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.54329377027849 +cycle= 357 E= -54.4011622402521 delta_E= -2.13e-14 |g|= 1.26e-14 |ddm|= 4.77e-15 + CPU time for cycle= 357 10.54 sec, wall time 1.77 sec +diis-norm(errvec)=1.93941e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053057 Ecoul = 19.543293770278474 +cycle= 358 E= -54.4011622402521 delta_E= 2.84e-14 |g|= 2.83e-14 |ddm|= 5.77e-15 + CPU time for cycle= 358 10.77 sec, wall time 1.80 sec +diis-norm(errvec)=3.58578e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094153 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278474 +cycle= 359 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 1.7e-14 |ddm|= 5.88e-15 + CPU time for cycle= 359 11.03 sec, wall time 3.12 sec +diis-norm(errvec)=3.52838e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094153 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027849 +cycle= 360 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 1.74e-14 |ddm|= 5.11e-15 + CPU time for cycle= 360 10.67 sec, wall time 1.78 sec +diis-norm(errvec)=1.54614e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278495 +cycle= 361 E= -54.4011622402521 delta_E= -2.13e-14 |g|= 1.13e-14 |ddm|= 2.89e-15 + CPU time for cycle= 361 10.96 sec, wall time 1.80 sec +diis-norm(errvec)=2.5196e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.54329377027849 +cycle= 362 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 1.22e-14 |ddm|= 7.55e-15 + CPU time for cycle= 362 10.97 sec, wall time 1.89 sec +diis-norm(errvec)=4.12248e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041095 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041095 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.54329377027849 +cycle= 363 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 1.79e-14 |ddm|= 8.99e-15 + CPU time for cycle= 363 11.65 sec, wall time 3.12 sec +diis-norm(errvec)=4.13301e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041095 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041095 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920494 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278485 +cycle= 364 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 1.92e-14 |ddm|= 1.67e-15 + CPU time for cycle= 364 11.50 sec, wall time 1.89 sec +diis-norm(errvec)=4.04611e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041095 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041095 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094148 LUMO = 0.140628994920494 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278495 +cycle= 365 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 2.04e-14 |ddm|= 1.04e-14 + CPU time for cycle= 365 11.22 sec, wall time 1.89 sec +diis-norm(errvec)=2.2708e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.57074123323999 LUMO (Ag) = 0.120646372041095 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041095 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920494 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278474 +cycle= 366 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 1.21e-14 |ddm|= 2.66e-15 + CPU time for cycle= 366 11.36 sec, wall time 2.63 sec +diis-norm(errvec)=1.76319e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920494 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.54329377027849 +cycle= 367 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 2.15e-14 |ddm|= 5.55e-15 + CPU time for cycle= 367 11.56 sec, wall time 1.88 sec +diis-norm(errvec)=3.1342e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.57074123323999 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920494 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.543293770278492 +cycle= 368 E= -54.4011622402521 delta_E= 2.13e-14 |g|= 1.59e-14 |ddm|= 8.88e-15 + CPU time for cycle= 368 10.95 sec, wall time 1.81 sec +diis-norm(errvec)=2.7955e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.57074123323999 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920494 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 369 E= -54.4011622402521 delta_E= 0 |g|= 1.45e-14 |ddm|= 9.77e-15 + CPU time for cycle= 369 11.06 sec, wall time 3.00 sec +diis-norm(errvec)=2.51159e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.57074123323999 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420089 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278495 +cycle= 370 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 9.13e-15 |ddm|= 4.44e-15 + CPU time for cycle= 370 10.64 sec, wall time 1.69 sec +diis-norm(errvec)=1.63746e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.57074123323999 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 371 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 1.13e-14 |ddm|= 2.44e-15 + CPU time for cycle= 371 10.85 sec, wall time 1.81 sec +diis-norm(errvec)=2.18964e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.57074123323999 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 372 E= -54.4011622402521 delta_E= 0 |g|= 1.26e-14 |ddm|= 4.44e-15 + CPU time for cycle= 372 11.04 sec, wall time 2.92 sec +diis-norm(errvec)=2.67817e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278492 +cycle= 373 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 6.91e-15 |ddm|= 4e-15 + CPU time for cycle= 373 11.15 sec, wall time 1.87 sec +diis-norm(errvec)=1.77333e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053064 Ecoul = 19.543293770278503 +cycle= 374 E= -54.4011622402521 delta_E= -2.13e-14 |g|= 1.06e-14 |ddm|= 5.77e-15 + CPU time for cycle= 374 11.27 sec, wall time 2.97 sec +diis-norm(errvec)=1.51691e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.57074123323999 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.54329377027848 +cycle= 375 E= -54.4011622402521 delta_E= 2.13e-14 |g|= 1.98e-14 |ddm|= 4.22e-15 + CPU time for cycle= 375 11.40 sec, wall time 1.84 sec +diis-norm(errvec)=1.6126e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053057 Ecoul = 19.543293770278467 +cycle= 376 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 1.63e-14 |ddm|= 9.99e-15 + CPU time for cycle= 376 10.84 sec, wall time 1.79 sec +diis-norm(errvec)=1.96043e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053064 Ecoul = 19.543293770278492 +cycle= 377 E= -54.4011622402521 delta_E= -4.26e-14 |g|= 1.79e-14 |ddm|= 9.99e-15 + CPU time for cycle= 377 11.40 sec, wall time 1.90 sec +diis-norm(errvec)=2.25981e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278478 +cycle= 378 E= -54.4011622402521 delta_E= 4.26e-14 |g|= 2.4e-14 |ddm|= 1.18e-14 + CPU time for cycle= 378 11.08 sec, wall time 3.01 sec +diis-norm(errvec)=3.10847e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278485 +cycle= 379 E= -54.4011622402521 delta_E= 0 |g|= 2.04e-14 |ddm|= 7.99e-15 + CPU time for cycle= 379 10.68 sec, wall time 1.70 sec +diis-norm(errvec)=2.80238e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278492 +cycle= 380 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 1.54e-14 |ddm|= 4.59e-15 + CPU time for cycle= 380 10.99 sec, wall time 1.90 sec +diis-norm(errvec)=1.72447e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.54329377027849 +cycle= 381 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 2.44e-14 |ddm|= 7.77e-15 + CPU time for cycle= 381 11.16 sec, wall time 2.97 sec +diis-norm(errvec)=3.23163e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.57074123323999 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.54329377027849 +cycle= 382 E= -54.4011622402521 delta_E= 0 |g|= 1.74e-14 |ddm|= 8.33e-15 + CPU time for cycle= 382 11.34 sec, wall time 1.95 sec +diis-norm(errvec)=2.12558e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.543293770278492 +cycle= 383 E= -54.4011622402521 delta_E= 2.13e-14 |g|= 1.37e-14 |ddm|= 3.77e-15 + CPU time for cycle= 383 11.19 sec, wall time 2.32 sec +diis-norm(errvec)=2.85446e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053057 Ecoul = 19.543293770278478 +cycle= 384 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 1.48e-14 |ddm|= 4e-15 + CPU time for cycle= 384 11.58 sec, wall time 2.57 sec +diis-norm(errvec)=2.76059e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053063 Ecoul = 19.543293770278503 +cycle= 385 E= -54.4011622402521 delta_E= -3.55e-14 |g|= 1.88e-14 |ddm|= 2.66e-15 + CPU time for cycle= 385 11.48 sec, wall time 2.00 sec +diis-norm(errvec)=1.62281e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.57074123323999 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420089 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053056 Ecoul = 19.543293770278478 +cycle= 386 E= -54.4011622402521 delta_E= 4.97e-14 |g|= 1.59e-14 |ddm|= 6.66e-15 + CPU time for cycle= 386 11.27 sec, wall time 2.00 sec +diis-norm(errvec)=3.2909e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.57074123323999 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.543293770278478 +cycle= 387 E= -54.4011622402521 delta_E= -4.26e-14 |g|= 1.37e-14 |ddm|= 1.24e-14 + CPU time for cycle= 387 11.47 sec, wall time 2.08 sec +diis-norm(errvec)=1.49976e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.57074123323999 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 388 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 8.99e-15 |ddm|= 3.33e-15 + CPU time for cycle= 388 11.46 sec, wall time 1.91 sec +diis-norm(errvec)=1.95363e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278495 +cycle= 389 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 1.35e-14 |ddm|= 6.22e-15 + CPU time for cycle= 389 11.36 sec, wall time 2.18 sec +diis-norm(errvec)=2.182e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053063 Ecoul = 19.5432937702785 +cycle= 390 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 2.13e-14 |ddm|= 7.11e-15 + CPU time for cycle= 390 11.47 sec, wall time 1.97 sec +diis-norm(errvec)=3.66263e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278478 +cycle= 391 E= -54.4011622402521 delta_E= 2.84e-14 |g|= 8.18e-15 |ddm|= 1.13e-14 + CPU time for cycle= 391 11.28 sec, wall time 1.85 sec +diis-norm(errvec)=2.43943e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278478 +cycle= 392 E= -54.4011622402521 delta_E= -2.84e-14 |g|= 3.61e-14 |ddm|= 1.42e-14 + CPU time for cycle= 392 11.21 sec, wall time 2.22 sec +diis-norm(errvec)=4.33812e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278478 +cycle= 393 E= -54.4011622402521 delta_E= 2.84e-14 |g|= 1.41e-14 |ddm|= 1.84e-14 + CPU time for cycle= 393 11.56 sec, wall time 1.89 sec +diis-norm(errvec)=2.4753e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 394 E= -54.4011622402521 delta_E= 0 |g|= 8.15e-15 |ddm|= 2.47e-15 + CPU time for cycle= 394 11.62 sec, wall time 2.60 sec +diis-norm(errvec)=2.29565e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420089 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278485 +cycle= 395 E= -54.4011622402521 delta_E= -2.84e-14 |g|= 1.08e-14 |ddm|= 2e-15 + CPU time for cycle= 395 11.34 sec, wall time 2.33 sec +diis-norm(errvec)=2.08604e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.54329377027848 +cycle= 396 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 3.29e-14 |ddm|= 7.11e-15 + CPU time for cycle= 396 11.28 sec, wall time 2.11 sec +diis-norm(errvec)=3.9422e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.54329377027849 +cycle= 397 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 1.04e-14 |ddm|= 7.99e-15 + CPU time for cycle= 397 11.53 sec, wall time 2.16 sec +diis-norm(errvec)=2.50907e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 398 E= -54.4011622402521 delta_E= 2.13e-14 |g|= 1.48e-14 |ddm|= 2.66e-15 + CPU time for cycle= 398 11.18 sec, wall time 2.12 sec +diis-norm(errvec)=2.58023e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053057 Ecoul = 19.543293770278474 +cycle= 399 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 2.01e-14 |ddm|= 8.44e-15 + CPU time for cycle= 399 11.35 sec, wall time 2.19 sec +diis-norm(errvec)=2.56505e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278485 +cycle= 400 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 1.03e-14 |ddm|= 3.44e-15 + CPU time for cycle= 400 11.33 sec, wall time 2.09 sec +diis-norm(errvec)=2.75462e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278485 +cycle= 401 E= -54.4011622402521 delta_E= -2.84e-14 |g|= 2.31e-14 |ddm|= 4.66e-15 + CPU time for cycle= 401 11.45 sec, wall time 2.17 sec +diis-norm(errvec)=2.39051e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.543293770278478 +cycle= 402 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 1.35e-14 |ddm|= 5.77e-15 + CPU time for cycle= 402 11.27 sec, wall time 2.13 sec +diis-norm(errvec)=2.95847e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 403 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 1.4e-14 |ddm|= 5.33e-15 + CPU time for cycle= 403 11.56 sec, wall time 2.29 sec +diis-norm(errvec)=2.86155e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420089 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.54329377027848 +cycle= 404 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 2.19e-14 |ddm|= 9.99e-15 + CPU time for cycle= 404 11.61 sec, wall time 1.99 sec +diis-norm(errvec)=2.18424e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.543293770278478 +cycle= 405 E= -54.4011622402521 delta_E= 0 |g|= 1.25e-14 |ddm|= 2.22e-15 + CPU time for cycle= 405 11.22 sec, wall time 2.21 sec +diis-norm(errvec)=1.52567e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278492 +cycle= 406 E= -54.4011622402521 delta_E= 0 |g|= 1.31e-14 |ddm|= 3.44e-15 + CPU time for cycle= 406 11.46 sec, wall time 2.29 sec +diis-norm(errvec)=1.65886e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.14062899492049 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278478 +cycle= 407 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 8.07e-15 |ddm|= 4.44e-15 + CPU time for cycle= 407 11.37 sec, wall time 1.92 sec +diis-norm(errvec)=2.82121e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.54329377027849 +cycle= 408 E= -54.4011622402521 delta_E= -2.13e-14 |g|= 9.18e-15 |ddm|= 7.77e-15 + CPU time for cycle= 408 10.88 sec, wall time 1.77 sec +diis-norm(errvec)=1.58668e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053057 Ecoul = 19.543293770278478 +cycle= 409 E= -54.4011622402521 delta_E= 3.55e-14 |g|= 7.91e-15 |ddm|= 1.78e-15 + CPU time for cycle= 409 11.29 sec, wall time 2.67 sec +diis-norm(errvec)=8.93353e-15 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278485 +cycle= 410 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 7.78e-15 |ddm|= 9.1e-15 + CPU time for cycle= 410 11.22 sec, wall time 1.84 sec +diis-norm(errvec)=1.9063e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053057 Ecoul = 19.543293770278467 +cycle= 411 E= -54.4011622402521 delta_E= 0 |g|= 1.4e-14 |ddm|= 4.22e-15 + CPU time for cycle= 411 11.03 sec, wall time 1.78 sec +diis-norm(errvec)=2.88527e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.54329377027849 +cycle= 412 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 1.13e-14 |ddm|= 1.78e-15 + CPU time for cycle= 412 10.33 sec, wall time 1.70 sec +diis-norm(errvec)=1.90947e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094147 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053057 Ecoul = 19.54329377027847 +cycle= 413 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 1.14e-14 |ddm|= 3.89e-15 + CPU time for cycle= 413 11.30 sec, wall time 2.93 sec +diis-norm(errvec)=2.74751e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.54329377027849 +cycle= 414 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 1.38e-14 |ddm|= 4.88e-15 + CPU time for cycle= 414 10.74 sec, wall time 2.08 sec +diis-norm(errvec)=2.16787e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278485 +cycle= 415 E= -54.4011622402521 delta_E= -2.13e-14 |g|= 1.66e-14 |ddm|= 6.66e-15 + CPU time for cycle= 415 11.29 sec, wall time 2.22 sec +diis-norm(errvec)=1.5801e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.54329377027849 +cycle= 416 E= -54.4011622402521 delta_E= 2.13e-14 |g|= 1.84e-14 |ddm|= 2.66e-15 + CPU time for cycle= 416 11.49 sec, wall time 2.09 sec +diis-norm(errvec)=2.37364e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.54329377027849 +cycle= 417 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 1.28e-14 |ddm|= 2.22e-15 + CPU time for cycle= 417 10.91 sec, wall time 2.09 sec +diis-norm(errvec)=1.68628e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.543293770278485 +cycle= 418 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 1.27e-14 |ddm|= 1.04e-14 + CPU time for cycle= 418 11.39 sec, wall time 1.82 sec +diis-norm(errvec)=2.30532e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239992 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053057 Ecoul = 19.543293770278474 +cycle= 419 E= -54.4011622402521 delta_E= 2.13e-14 |g|= 2.28e-14 |ddm|= 4.22e-15 + CPU time for cycle= 419 11.15 sec, wall time 1.88 sec +diis-norm(errvec)=2.72367e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239992 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.54329377027849 +cycle= 420 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 1.09e-14 |ddm|= 1.09e-14 + CPU time for cycle= 420 11.73 sec, wall time 2.22 sec +diis-norm(errvec)=2.10384e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053063 Ecoul = 19.5432937702785 +cycle= 421 E= -54.4011622402521 delta_E= -2.13e-14 |g|= 1.01e-14 |ddm|= 3.77e-15 + CPU time for cycle= 421 11.40 sec, wall time 2.50 sec +diis-norm(errvec)=1.56116e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053057 Ecoul = 19.543293770278485 +cycle= 422 E= -54.4011622402521 delta_E= 4.26e-14 |g|= 8.17e-15 |ddm|= 5.55e-15 + CPU time for cycle= 422 11.29 sec, wall time 2.06 sec +diis-norm(errvec)=2.43053e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420089 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027849 +cycle= 423 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 1.62e-14 |ddm|= 2.37e-15 + CPU time for cycle= 423 11.06 sec, wall time 2.17 sec +diis-norm(errvec)=1.54199e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.543293770278492 +cycle= 424 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 8.51e-15 |ddm|= 2.66e-15 + CPU time for cycle= 424 11.30 sec, wall time 1.93 sec +diis-norm(errvec)=1.85351e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278485 +cycle= 425 E= -54.4011622402521 delta_E= -2.84e-14 |g|= 2.69e-14 |ddm|= 4.44e-15 + CPU time for cycle= 425 10.91 sec, wall time 2.13 sec +diis-norm(errvec)=2.7769e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.54329377027849 +cycle= 426 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 2.66e-14 |ddm|= 4.88e-15 + CPU time for cycle= 426 11.66 sec, wall time 2.56 sec +diis-norm(errvec)=4.87307e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.54329377027849 +cycle= 427 E= -54.4011622402521 delta_E= 0 |g|= 1.09e-14 |ddm|= 5.11e-15 + CPU time for cycle= 427 11.44 sec, wall time 1.91 sec +diis-norm(errvec)=1.8415e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027849 +cycle= 428 E= -54.4011622402521 delta_E= 2.84e-14 |g|= 1.14e-14 |ddm|= 1.18e-14 + CPU time for cycle= 428 11.09 sec, wall time 2.33 sec +diis-norm(errvec)=1.17931e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053056 Ecoul = 19.543293770278474 +cycle= 429 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 1.1e-14 |ddm|= 3.55e-15 + CPU time for cycle= 429 11.00 sec, wall time 2.20 sec +diis-norm(errvec)=3.20855e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278478 +cycle= 430 E= -54.4011622402521 delta_E= -2.13e-14 |g|= 1.51e-14 |ddm|= 8.22e-15 + CPU time for cycle= 430 11.51 sec, wall time 2.20 sec +diis-norm(errvec)=1.50344e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053057 Ecoul = 19.54329377027848 +cycle= 431 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 1.62e-14 |ddm|= 2.54e-15 + CPU time for cycle= 431 11.21 sec, wall time 2.09 sec +diis-norm(errvec)=1.84598e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278485 +cycle= 432 E= -54.4011622402521 delta_E= -4.26e-14 |g|= 1.73e-14 |ddm|= 5.11e-15 + CPU time for cycle= 432 11.05 sec, wall time 1.79 sec +diis-norm(errvec)=3.89794e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.54329377027849 +cycle= 433 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 1.65e-14 |ddm|= 5.11e-15 + CPU time for cycle= 433 11.59 sec, wall time 2.22 sec +diis-norm(errvec)=1.45154e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 434 E= -54.4011622402521 delta_E= 2.13e-14 |g|= 1.39e-14 |ddm|= 9.1e-15 + CPU time for cycle= 434 11.14 sec, wall time 2.19 sec +diis-norm(errvec)=1.48383e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278474 +cycle= 435 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 1.37e-14 |ddm|= 7.33e-15 + CPU time for cycle= 435 11.18 sec, wall time 2.04 sec +diis-norm(errvec)=1.54696e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053057 Ecoul = 19.543293770278485 +cycle= 436 E= -54.4011622402521 delta_E= 2.13e-14 |g|= 1.18e-14 |ddm|= 2.22e-15 + CPU time for cycle= 436 11.34 sec, wall time 2.09 sec +diis-norm(errvec)=2.40203e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053057 Ecoul = 19.54329377027847 +cycle= 437 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 1.72e-14 |ddm|= 3.44e-15 + CPU time for cycle= 437 11.27 sec, wall time 2.28 sec +diis-norm(errvec)=2.20112e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278485 +cycle= 438 E= -54.4011622402521 delta_E= 0 |g|= 1.58e-14 |ddm|= 3.77e-15 + CPU time for cycle= 438 11.27 sec, wall time 1.79 sec +diis-norm(errvec)=2.02896e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278478 +cycle= 439 E= -54.4011622402521 delta_E= 0 |g|= 1.72e-14 |ddm|= 3.77e-15 + CPU time for cycle= 439 11.41 sec, wall time 2.29 sec +diis-norm(errvec)=2.02873e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053057 Ecoul = 19.54329377027848 +cycle= 440 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 1.81e-14 |ddm|= 1.04e-14 + CPU time for cycle= 440 11.14 sec, wall time 2.11 sec +diis-norm(errvec)=2.25006e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278492 +cycle= 441 E= -54.4011622402521 delta_E= -2.84e-14 |g|= 1.12e-14 |ddm|= 8.77e-15 + CPU time for cycle= 441 10.99 sec, wall time 2.08 sec +diis-norm(errvec)=2.24726e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278492 +cycle= 442 E= -54.4011622402521 delta_E= 0 |g|= 1.54e-14 |ddm|= 2.55e-15 + CPU time for cycle= 442 11.08 sec, wall time 2.13 sec +diis-norm(errvec)=2.19378e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053057 Ecoul = 19.543293770278474 +cycle= 443 E= -54.4011622402521 delta_E= 2.13e-14 |g|= 1.41e-14 |ddm|= 3e-15 + CPU time for cycle= 443 11.33 sec, wall time 2.07 sec +diis-norm(errvec)=2.85864e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278485 +cycle= 444 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 1.1e-14 |ddm|= 6.88e-15 + CPU time for cycle= 444 11.36 sec, wall time 2.34 sec +diis-norm(errvec)=2.03499e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.54329377027848 +cycle= 445 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 2.53e-14 |ddm|= 2.89e-15 + CPU time for cycle= 445 11.55 sec, wall time 2.32 sec +diis-norm(errvec)=3.01265e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041095 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041095 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027847 +cycle= 446 E= -54.4011622402521 delta_E= 0 |g|= 2.72e-14 |ddm|= 5.33e-15 + CPU time for cycle= 446 11.53 sec, wall time 2.09 sec +diis-norm(errvec)=1.97708e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.54329377027849 +cycle= 447 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 1.84e-14 |ddm|= 1.78e-15 + CPU time for cycle= 447 11.18 sec, wall time 1.80 sec +diis-norm(errvec)=1.52857e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.54329377027849 +cycle= 448 E= -54.4011622402521 delta_E= 0 |g|= 1.59e-14 |ddm|= 6.88e-15 + CPU time for cycle= 448 11.41 sec, wall time 2.16 sec +diis-norm(errvec)=2.73462e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920494 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278478 +cycle= 449 E= -54.4011622402521 delta_E= 2.13e-14 |g|= 2.2e-14 |ddm|= 9.99e-15 + CPU time for cycle= 449 11.57 sec, wall time 2.21 sec +diis-norm(errvec)=2.77408e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920494 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.543293770278492 +cycle= 450 E= -54.4011622402521 delta_E= 0 |g|= 1.76e-14 |ddm|= 9.33e-15 + CPU time for cycle= 450 11.49 sec, wall time 2.40 sec +diis-norm(errvec)=3.1547e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027849 +cycle= 451 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 1.77e-14 |ddm|= 4.66e-15 + CPU time for cycle= 451 11.41 sec, wall time 2.00 sec +diis-norm(errvec)=2.12097e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053057 Ecoul = 19.54329377027847 +cycle= 452 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 1.44e-14 |ddm|= 3.11e-15 + CPU time for cycle= 452 11.54 sec, wall time 2.30 sec +diis-norm(errvec)=1.79304e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.54329377027849 +cycle= 453 E= -54.4011622402521 delta_E= -2.13e-14 |g|= 1e-14 |ddm|= 2.66e-15 + CPU time for cycle= 453 11.67 sec, wall time 2.29 sec +diis-norm(errvec)=2.01175e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 454 E= -54.4011622402521 delta_E= 2.13e-14 |g|= 1.76e-14 |ddm|= 9.1e-15 + CPU time for cycle= 454 11.36 sec, wall time 1.88 sec +diis-norm(errvec)=2.68994e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 455 E= -54.4011622402521 delta_E= 0 |g|= 1.67e-14 |ddm|= 6.66e-15 + CPU time for cycle= 455 11.39 sec, wall time 2.63 sec +diis-norm(errvec)=1.01523e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278467 +cycle= 456 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 1.34e-14 |ddm|= 5.66e-15 + CPU time for cycle= 456 11.53 sec, wall time 2.39 sec +diis-norm(errvec)=2.26539e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239992 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.5432937702785 +cycle= 457 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 1.79e-14 |ddm|= 5.55e-15 + CPU time for cycle= 457 11.62 sec, wall time 1.91 sec +diis-norm(errvec)=1.81692e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239992 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.543293770278495 +cycle= 458 E= -54.4011622402521 delta_E= 0 |g|= 1.85e-14 |ddm|= 6.44e-15 + CPU time for cycle= 458 11.01 sec, wall time 1.91 sec +diis-norm(errvec)=3.02689e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239992 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053057 Ecoul = 19.543293770278485 +cycle= 459 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 2.52e-14 |ddm|= 3.44e-15 + CPU time for cycle= 459 10.74 sec, wall time 2.27 sec +diis-norm(errvec)=2.52902e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239992 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278503 +cycle= 460 E= -54.4011622402521 delta_E= -2.13e-14 |g|= 1.15e-14 |ddm|= 1.78e-15 + CPU time for cycle= 460 11.32 sec, wall time 1.93 sec +diis-norm(errvec)=2.07834e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.54329377027848 +cycle= 461 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 1.12e-14 |ddm|= 8.22e-15 + CPU time for cycle= 461 11.03 sec, wall time 1.89 sec +diis-norm(errvec)=1.29254e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.54329377027849 +cycle= 462 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 1.67e-14 |ddm|= 5.33e-15 + CPU time for cycle= 462 10.73 sec, wall time 2.20 sec +diis-norm(errvec)=2.33569e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278492 +cycle= 463 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 1.76e-14 |ddm|= 7.99e-15 + CPU time for cycle= 463 11.36 sec, wall time 2.31 sec +diis-norm(errvec)=1.01655e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278495 +cycle= 464 E= -54.4011622402521 delta_E= 0 |g|= 9.57e-15 |ddm|= 1.67e-15 + CPU time for cycle= 464 11.23 sec, wall time 2.09 sec +diis-norm(errvec)=1.34659e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278495 +cycle= 465 E= -54.4011622402521 delta_E= 2.84e-14 |g|= 1.34e-14 |ddm|= 6.66e-15 + CPU time for cycle= 465 11.36 sec, wall time 2.10 sec +diis-norm(errvec)=1.50793e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.5432937702785 +cycle= 466 E= -54.4011622402521 delta_E= -2.84e-14 |g|= 1.2e-14 |ddm|= 2.66e-15 + CPU time for cycle= 466 11.55 sec, wall time 2.21 sec +diis-norm(errvec)=1.31615e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053057 Ecoul = 19.543293770278478 +cycle= 467 E= -54.4011622402521 delta_E= 2.84e-14 |g|= 1.19e-14 |ddm|= 2.61e-15 + CPU time for cycle= 467 11.00 sec, wall time 1.99 sec +diis-norm(errvec)=2.03104e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094148 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053057 Ecoul = 19.54329377027848 +cycle= 468 E= -54.4011622402521 delta_E= 0 |g|= 9.07e-15 |ddm|= 6.55e-15 + CPU time for cycle= 468 11.22 sec, wall time 2.13 sec +diis-norm(errvec)=1.91901e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 469 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 2.41e-14 |ddm|= 2.66e-15 + CPU time for cycle= 469 11.69 sec, wall time 2.12 sec +diis-norm(errvec)=2.97512e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278485 +cycle= 470 E= -54.4011622402521 delta_E= 0 |g|= 1.94e-14 |ddm|= 2.37e-15 + CPU time for cycle= 470 11.20 sec, wall time 1.87 sec +diis-norm(errvec)=2.51213e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053066 Ecoul = 19.543293770278517 +cycle= 471 E= -54.4011622402521 delta_E= -3.55e-14 |g|= 1.44e-14 |ddm|= 1.22e-14 + CPU time for cycle= 471 10.92 sec, wall time 2.37 sec +diis-norm(errvec)=2.10953e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.57074123323999 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420089 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278495 +cycle= 472 E= -54.4011622402521 delta_E= 2.13e-14 |g|= 2.27e-14 |ddm|= 4.66e-15 + CPU time for cycle= 472 10.82 sec, wall time 2.08 sec +diis-norm(errvec)=3.10012e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420089 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420089 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278478 +cycle= 473 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 1.37e-14 |ddm|= 3.77e-15 + CPU time for cycle= 473 11.27 sec, wall time 1.94 sec +diis-norm(errvec)=2.52427e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053054 Ecoul = 19.543293770278456 +cycle= 474 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 1.36e-14 |ddm|= 9.55e-15 + CPU time for cycle= 474 10.86 sec, wall time 2.19 sec +diis-norm(errvec)=2.92038e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053056 Ecoul = 19.54329377027847 +cycle= 475 E= -54.4011622402521 delta_E= 0 |g|= 1.18e-14 |ddm|= 1.09e-14 + CPU time for cycle= 475 11.60 sec, wall time 2.00 sec +diis-norm(errvec)=1.24829e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278485 +cycle= 476 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 1.07e-14 |ddm|= 2.89e-15 + CPU time for cycle= 476 11.81 sec, wall time 2.10 sec +diis-norm(errvec)=1.97222e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.54329377027849 +cycle= 477 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 1.27e-14 |ddm|= 6.99e-15 + CPU time for cycle= 477 11.51 sec, wall time 2.10 sec +diis-norm(errvec)=2.61845e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.54329377027849 +cycle= 478 E= -54.4011622402521 delta_E= 0 |g|= 2.03e-14 |ddm|= 2.47e-15 + CPU time for cycle= 478 11.39 sec, wall time 2.14 sec +diis-norm(errvec)=3.40474e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 479 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 1.99e-14 |ddm|= 7.11e-15 + CPU time for cycle= 479 11.20 sec, wall time 2.01 sec +diis-norm(errvec)=2.28547e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239992 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278495 +cycle= 480 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 1.58e-14 |ddm|= 2.22e-15 + CPU time for cycle= 480 11.24 sec, wall time 1.94 sec +diis-norm(errvec)=2.11489e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239992 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420089 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 481 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 9.19e-15 |ddm|= 5.11e-15 + CPU time for cycle= 481 10.75 sec, wall time 2.21 sec +diis-norm(errvec)=2.57038e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239992 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 482 E= -54.4011622402521 delta_E= 0 |g|= 1.65e-14 |ddm|= 3.66e-15 + CPU time for cycle= 482 11.66 sec, wall time 2.32 sec +diis-norm(errvec)=1.84604e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 483 E= -54.4011622402521 delta_E= 0 |g|= 1.49e-14 |ddm|= 2.44e-15 + CPU time for cycle= 483 11.31 sec, wall time 1.96 sec +diis-norm(errvec)=2.34004e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053063 Ecoul = 19.543293770278495 +cycle= 484 E= -54.4011622402521 delta_E= -2.84e-14 |g|= 1.09e-14 |ddm|= 5.33e-15 + CPU time for cycle= 484 10.74 sec, wall time 2.02 sec +diis-norm(errvec)=2.11236e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278467 +cycle= 485 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 1.12e-14 |ddm|= 2.89e-15 + CPU time for cycle= 485 10.26 sec, wall time 1.68 sec +diis-norm(errvec)=2.47298e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053057 Ecoul = 19.543293770278478 +cycle= 486 E= -54.4011622402521 delta_E= 2.84e-14 |g|= 1.13e-14 |ddm|= 5.77e-15 + CPU time for cycle= 486 11.33 sec, wall time 2.71 sec +diis-norm(errvec)=1.85278e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278474 +cycle= 487 E= -54.4011622402521 delta_E= -2.13e-14 |g|= 1.4e-14 |ddm|= 1.38e-14 + CPU time for cycle= 487 10.60 sec, wall time 1.78 sec +diis-norm(errvec)=3.16388e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278485 +cycle= 488 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 7.13e-15 |ddm|= 1.09e-14 + CPU time for cycle= 488 10.93 sec, wall time 2.33 sec +diis-norm(errvec)=1.77053e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.54329377027849 +cycle= 489 E= -54.4011622402521 delta_E= -2.13e-14 |g|= 1.25e-14 |ddm|= 5.77e-15 + CPU time for cycle= 489 11.34 sec, wall time 2.20 sec +diis-norm(errvec)=1.72534e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053057 Ecoul = 19.543293770278478 +cycle= 490 E= -54.4011622402521 delta_E= 3.55e-14 |g|= 1.42e-14 |ddm|= 7.88e-15 + CPU time for cycle= 490 11.00 sec, wall time 2.17 sec +diis-norm(errvec)=2.02187e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278478 +cycle= 491 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 2.46e-14 |ddm|= 6.33e-15 + CPU time for cycle= 491 10.68 sec, wall time 1.75 sec +diis-norm(errvec)=3.40271e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.543293770278492 +cycle= 492 E= -54.4011622402521 delta_E= 0 |g|= 1.46e-14 |ddm|= 7.99e-15 + CPU time for cycle= 492 10.93 sec, wall time 2.49 sec +diis-norm(errvec)=3.60064e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053056 Ecoul = 19.543293770278467 +cycle= 493 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 1.68e-14 |ddm|= 1.67e-15 + CPU time for cycle= 493 10.74 sec, wall time 2.37 sec +diis-norm(errvec)=3.03814e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041091 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041091 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278485 +cycle= 494 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 3.26e-14 |ddm|= 2e-15 + CPU time for cycle= 494 10.86 sec, wall time 2.20 sec +diis-norm(errvec)=3.09628e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278495 +cycle= 495 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 1.39e-14 |ddm|= 2.22e-15 + CPU time for cycle= 495 11.06 sec, wall time 1.92 sec +diis-norm(errvec)=1.14803e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041091 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041091 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420089 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027849 +cycle= 496 E= -54.4011622402521 delta_E= 2.13e-14 |g|= 9.51e-15 |ddm|= 7.11e-15 + CPU time for cycle= 496 11.44 sec, wall time 2.20 sec +diis-norm(errvec)=1.73946e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278485 +cycle= 497 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 1.05e-14 |ddm|= 9.99e-15 + CPU time for cycle= 497 10.99 sec, wall time 2.23 sec +diis-norm(errvec)=1.24331e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278503 +cycle= 498 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 1.98e-14 |ddm|= 5.55e-15 + CPU time for cycle= 498 11.13 sec, wall time 2.07 sec +diis-norm(errvec)=2.67798e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053063 Ecoul = 19.543293770278503 +cycle= 499 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 1.11e-14 |ddm|= 4e-15 + CPU time for cycle= 499 10.98 sec, wall time 1.77 sec +diis-norm(errvec)=1.43277e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094148 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 500 E= -54.4011622402521 delta_E= 2.13e-14 |g|= 1.19e-14 |ddm|= 6.99e-15 + CPU time for cycle= 500 11.30 sec, wall time 2.62 sec +diis-norm(errvec)=1.70374e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.54329377027849 +cycle= 501 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 1.87e-14 |ddm|= 3.11e-15 + CPU time for cycle= 501 11.40 sec, wall time 2.09 sec +diis-norm(errvec)=2.92094e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278495 +cycle= 502 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 1.49e-14 |ddm|= 6.66e-15 + CPU time for cycle= 502 11.09 sec, wall time 1.80 sec +diis-norm(errvec)=1.76423e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027849 +cycle= 503 E= -54.4011622402521 delta_E= 2.13e-14 |g|= 8.92e-15 |ddm|= 2.11e-15 + CPU time for cycle= 503 11.18 sec, wall time 2.74 sec +diis-norm(errvec)=2.01591e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278495 +cycle= 504 E= -54.4011622402521 delta_E= -2.13e-14 |g|= 1.16e-14 |ddm|= 7.55e-15 + CPU time for cycle= 504 11.26 sec, wall time 1.84 sec +diis-norm(errvec)=2.18818e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.54329377027849 +cycle= 505 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 1.13e-14 |ddm|= 2.22e-15 + CPU time for cycle= 505 10.86 sec, wall time 2.43 sec +diis-norm(errvec)=2.2018e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.57074123323999 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.54329377027849 +cycle= 506 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 1.84e-14 |ddm|= 8.44e-15 + CPU time for cycle= 506 10.83 sec, wall time 1.77 sec +diis-norm(errvec)=3.03124e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.57074123323999 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.54329377027848 +cycle= 507 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 1.8e-14 |ddm|= 8.44e-15 + CPU time for cycle= 507 11.17 sec, wall time 2.78 sec +diis-norm(errvec)=3.82951e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.57074123323999 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.54329377027849 +cycle= 508 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 2.27e-14 |ddm|= 3.77e-15 + CPU time for cycle= 508 11.19 sec, wall time 1.86 sec +diis-norm(errvec)=3.65511e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.57074123323999 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 509 E= -54.4011622402521 delta_E= 2.13e-14 |g|= 1.6e-14 |ddm|= 1.84e-14 + CPU time for cycle= 509 11.25 sec, wall time 2.29 sec +diis-norm(errvec)=2.28882e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.57074123323999 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420089 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.543293770278474 +cycle= 510 E= -54.4011622402521 delta_E= -2.13e-14 |g|= 8.96e-15 |ddm|= 5.11e-15 + CPU time for cycle= 510 11.38 sec, wall time 1.88 sec +diis-norm(errvec)=1.81232e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053053 Ecoul = 19.54329377027846 +cycle= 511 E= -54.4011622402521 delta_E= 5.68e-14 |g|= 1.78e-14 |ddm|= 1.47e-14 + CPU time for cycle= 511 11.58 sec, wall time 2.33 sec +diis-norm(errvec)=2.48604e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420089 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053056 Ecoul = 19.543293770278467 +cycle= 512 E= -54.4011622402521 delta_E= -2.13e-14 |g|= 1.11e-14 |ddm|= 1.09e-14 + CPU time for cycle= 512 11.24 sec, wall time 1.79 sec +diis-norm(errvec)=1.92826e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 513 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 1.2e-14 |ddm|= 3.89e-15 + CPU time for cycle= 513 11.38 sec, wall time 2.32 sec +diis-norm(errvec)=1.90948e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239992 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053064 Ecoul = 19.543293770278513 +cycle= 514 E= -54.4011622402521 delta_E= -2.84e-14 |g|= 1.9e-14 |ddm|= 1.78e-15 + CPU time for cycle= 514 11.59 sec, wall time 2.11 sec +diis-norm(errvec)=2.02456e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278478 +cycle= 515 E= -54.4011622402521 delta_E= 2.84e-14 |g|= 2.4e-14 |ddm|= 9.44e-15 + CPU time for cycle= 515 11.13 sec, wall time 1.89 sec +diis-norm(errvec)=2.93074e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278492 +cycle= 516 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 1.46e-14 |ddm|= 1.31e-14 + CPU time for cycle= 516 11.12 sec, wall time 1.99 sec +diis-norm(errvec)=2.084e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278478 +cycle= 517 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 1.25e-14 |ddm|= 4.44e-15 + CPU time for cycle= 517 11.10 sec, wall time 2.10 sec +diis-norm(errvec)=2.59125e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278474 +cycle= 518 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 8.63e-15 |ddm|= 5.55e-15 + CPU time for cycle= 518 11.44 sec, wall time 2.10 sec +diis-norm(errvec)=1.69633e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.543293770278485 +cycle= 519 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 1.62e-14 |ddm|= 4.22e-15 + CPU time for cycle= 519 11.05 sec, wall time 1.86 sec +diis-norm(errvec)=2.17797e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053056 Ecoul = 19.543293770278474 +cycle= 520 E= -54.4011622402521 delta_E= 3.55e-14 |g|= 8.61e-15 |ddm|= 2.89e-15 + CPU time for cycle= 520 11.51 sec, wall time 2.44 sec +diis-norm(errvec)=1.34839e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.14062899492049 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278474 +cycle= 521 E= -54.4011622402521 delta_E= -2.84e-14 |g|= 1.7e-14 |ddm|= 3.66e-15 + CPU time for cycle= 521 11.22 sec, wall time 2.28 sec +diis-norm(errvec)=1.59442e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.14062899492049 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278485 +cycle= 522 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 2.11e-14 |ddm|= 1.98e-14 + CPU time for cycle= 522 11.17 sec, wall time 1.90 sec +diis-norm(errvec)=3.54001e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278485 +cycle= 523 E= -54.4011622402521 delta_E= 0 |g|= 2.17e-14 |ddm|= 1.22e-14 + CPU time for cycle= 523 11.19 sec, wall time 2.59 sec +diis-norm(errvec)=2.65976e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.14062899492049 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053056 Ecoul = 19.543293770278478 +cycle= 524 E= -54.4011622402521 delta_E= 2.84e-14 |g|= 1.18e-14 |ddm|= 2.89e-15 + CPU time for cycle= 524 11.57 sec, wall time 2.11 sec +diis-norm(errvec)=3.61912e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.14062899492049 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053056 Ecoul = 19.543293770278474 +cycle= 525 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 1.6e-14 |ddm|= 5.44e-15 + CPU time for cycle= 525 11.04 sec, wall time 2.11 sec +diis-norm(errvec)=3.31146e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.54329377027849 +cycle= 526 E= -54.4011622402521 delta_E= -2.84e-14 |g|= 9.17e-15 |ddm|= 8.22e-15 + CPU time for cycle= 526 11.20 sec, wall time 1.91 sec +diis-norm(errvec)=2.63316e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.54329377027849 +cycle= 527 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 1.58e-14 |ddm|= 4.88e-15 + CPU time for cycle= 527 11.35 sec, wall time 1.92 sec +diis-norm(errvec)=2.33668e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278467 +cycle= 528 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 2.16e-14 |ddm|= 9.1e-15 + CPU time for cycle= 528 11.05 sec, wall time 1.88 sec +diis-norm(errvec)=2.03789e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239992 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.54329377027848 +cycle= 529 E= -54.4011622402521 delta_E= 0 |g|= 1.43e-14 |ddm|= 2.01e-15 + CPU time for cycle= 529 11.51 sec, wall time 2.09 sec +diis-norm(errvec)=2.07524e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239992 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278492 +cycle= 530 E= -54.4011622402521 delta_E= 0 |g|= 2.13e-14 |ddm|= 3.77e-15 + CPU time for cycle= 530 10.93 sec, wall time 2.10 sec +diis-norm(errvec)=2.9067e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.543293770278495 +cycle= 531 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 1.7e-14 |ddm|= 3.66e-15 + CPU time for cycle= 531 11.04 sec, wall time 2.30 sec +diis-norm(errvec)=2.68146e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 532 E= -54.4011622402521 delta_E= 0 |g|= 1.53e-14 |ddm|= 6.11e-15 + CPU time for cycle= 532 11.08 sec, wall time 1.89 sec +diis-norm(errvec)=2.50214e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.543293770278495 +cycle= 533 E= -54.4011622402521 delta_E= 0 |g|= 2.37e-14 |ddm|= 6.33e-15 + CPU time for cycle= 533 11.27 sec, wall time 2.30 sec +diis-norm(errvec)=1.7231e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420089 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278478 +cycle= 534 E= -54.4011622402521 delta_E= 0 |g|= 1.61e-14 |ddm|= 5.33e-15 + CPU time for cycle= 534 11.12 sec, wall time 2.00 sec +diis-norm(errvec)=1.89654e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094148 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278478 +cycle= 535 E= -54.4011622402521 delta_E= 0 |g|= 2e-14 |ddm|= 1.91e-14 + CPU time for cycle= 535 11.00 sec, wall time 2.21 sec +diis-norm(errvec)=1.82799e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278492 +cycle= 536 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 1.56e-14 |ddm|= 5.33e-15 + CPU time for cycle= 536 11.42 sec, wall time 2.19 sec +diis-norm(errvec)=2.45137e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278485 +cycle= 537 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 1.27e-14 |ddm|= 1.22e-14 + CPU time for cycle= 537 10.67 sec, wall time 2.11 sec +diis-norm(errvec)=2.19558e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053057 Ecoul = 19.54329377027847 +cycle= 538 E= -54.4011622402521 delta_E= 0 |g|= 9.41e-15 |ddm|= 2.89e-15 + CPU time for cycle= 538 11.23 sec, wall time 2.09 sec +diis-norm(errvec)=2.53319e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.54329377027848 +cycle= 539 E= -54.4011622402521 delta_E= -2.84e-14 |g|= 1.73e-14 |ddm|= 3.77e-15 + CPU time for cycle= 539 11.35 sec, wall time 1.91 sec +diis-norm(errvec)=1.90591e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053057 Ecoul = 19.54329377027848 +cycle= 540 E= -54.4011622402521 delta_E= 4.26e-14 |g|= 1.63e-14 |ddm|= 3.22e-15 + CPU time for cycle= 540 11.20 sec, wall time 1.99 sec +diis-norm(errvec)=1.83328e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.5432937702785 +cycle= 541 E= -54.4011622402521 delta_E= -2.84e-14 |g|= 1.51e-14 |ddm|= 5.77e-15 + CPU time for cycle= 541 11.36 sec, wall time 2.33 sec +diis-norm(errvec)=1.84971e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.543293770278485 +cycle= 542 E= -54.4011622402521 delta_E= 0 |g|= 1.71e-14 |ddm|= 4.33e-15 + CPU time for cycle= 542 10.61 sec, wall time 1.75 sec +diis-norm(errvec)=2.73157e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053057 Ecoul = 19.54329377027848 +cycle= 543 E= -54.4011622402521 delta_E= 2.84e-14 |g|= 1.53e-14 |ddm|= 1.78e-15 + CPU time for cycle= 543 11.15 sec, wall time 2.31 sec +diis-norm(errvec)=1.80876e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.543293770278478 +cycle= 544 E= -54.4011622402521 delta_E= -2.84e-14 |g|= 1.51e-14 |ddm|= 3.33e-15 + CPU time for cycle= 544 11.21 sec, wall time 2.21 sec +diis-norm(errvec)=2.23273e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278474 +cycle= 545 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 1.87e-14 |ddm|= 6.66e-15 + CPU time for cycle= 545 10.83 sec, wall time 2.09 sec +diis-norm(errvec)=3.38714e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278485 +cycle= 546 E= -54.4011622402521 delta_E= -2.13e-14 |g|= 1.7e-14 |ddm|= 8.44e-15 + CPU time for cycle= 546 11.05 sec, wall time 2.22 sec +diis-norm(errvec)=1.97762e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278485 +cycle= 547 E= -54.4011622402521 delta_E= 2.84e-14 |g|= 8.25e-15 |ddm|= 9.55e-15 + CPU time for cycle= 547 11.35 sec, wall time 2.38 sec +diis-norm(errvec)=2.6256e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053056 Ecoul = 19.543293770278467 +cycle= 548 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 1.93e-14 |ddm|= 7.55e-15 + CPU time for cycle= 548 11.22 sec, wall time 1.90 sec +diis-norm(errvec)=2.41126e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278474 +cycle= 549 E= -54.4011622402521 delta_E= -2.13e-14 |g|= 1.7e-14 |ddm|= 1.44e-15 + CPU time for cycle= 549 11.40 sec, wall time 2.02 sec +diis-norm(errvec)=2.3801e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278474 +cycle= 550 E= -54.4011622402521 delta_E= 0 |g|= 2.19e-14 |ddm|= 3.44e-15 + CPU time for cycle= 550 11.31 sec, wall time 2.29 sec +diis-norm(errvec)=1.90885e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239992 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278478 +cycle= 551 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 1.87e-14 |ddm|= 8.66e-15 + CPU time for cycle= 551 11.58 sec, wall time 2.21 sec +diis-norm(errvec)=2.58553e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239992 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278492 +cycle= 552 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 1.75e-14 |ddm|= 8.44e-15 + CPU time for cycle= 552 11.08 sec, wall time 2.14 sec +diis-norm(errvec)=2.66499e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239992 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.543293770278492 +cycle= 553 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 1.05e-14 |ddm|= 2.55e-15 + CPU time for cycle= 553 11.68 sec, wall time 2.06 sec +diis-norm(errvec)=1.53259e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 554 E= -54.4011622402521 delta_E= 0 |g|= 1.17e-14 |ddm|= 2.89e-15 + CPU time for cycle= 554 11.28 sec, wall time 1.99 sec +diis-norm(errvec)=1.26791e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239992 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278492 +cycle= 555 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 1.17e-14 |ddm|= 2.66e-15 + CPU time for cycle= 555 11.34 sec, wall time 2.42 sec +diis-norm(errvec)=1.33062e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 556 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 1.74e-14 |ddm|= 4.66e-15 + CPU time for cycle= 556 11.21 sec, wall time 2.13 sec +diis-norm(errvec)=1.3097e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278503 +cycle= 557 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 1.55e-14 |ddm|= 9.66e-15 + CPU time for cycle= 557 11.69 sec, wall time 1.99 sec +diis-norm(errvec)=1.98241e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278492 +cycle= 558 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 1.31e-14 |ddm|= 2.44e-15 + CPU time for cycle= 558 11.55 sec, wall time 2.20 sec +diis-norm(errvec)=3.26919e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278506 +cycle= 559 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 1.57e-14 |ddm|= 1.18e-14 + CPU time for cycle= 559 10.76 sec, wall time 1.85 sec +diis-norm(errvec)=1.48616e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.57074123323999 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094148 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 560 E= -54.4011622402521 delta_E= 0 |g|= 1.3e-14 |ddm|= 2.22e-15 + CPU time for cycle= 560 10.81 sec, wall time 2.21 sec +diis-norm(errvec)=2.26413e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.57074123323999 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.54329377027848 +cycle= 561 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 1.03e-14 |ddm|= 3.55e-15 + CPU time for cycle= 561 10.53 sec, wall time 1.77 sec +diis-norm(errvec)=2.24269e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.57074123323999 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053056 Ecoul = 19.54329377027847 +cycle= 562 E= -54.4011622402521 delta_E= 2.84e-14 |g|= 1.33e-14 |ddm|= 5.33e-15 + CPU time for cycle= 562 11.27 sec, wall time 2.22 sec +diis-norm(errvec)=1.3062e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278492 +cycle= 563 E= -54.4011622402521 delta_E= -2.84e-14 |g|= 1.17e-14 |ddm|= 4.22e-15 + CPU time for cycle= 563 11.01 sec, wall time 1.80 sec +diis-norm(errvec)=2.18895e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053057 Ecoul = 19.543293770278478 +cycle= 564 E= -54.4011622402521 delta_E= 2.84e-14 |g|= 7.45e-15 |ddm|= 4.22e-15 + CPU time for cycle= 564 11.05 sec, wall time 2.61 sec +diis-norm(errvec)=1.433e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.57074123323999 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.54329377027849 +cycle= 565 E= -54.4011622402521 delta_E= -3.55e-14 |g|= 1.62e-14 |ddm|= 1.78e-15 + CPU time for cycle= 565 11.21 sec, wall time 2.19 sec +diis-norm(errvec)=1.31747e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.54329377027848 +cycle= 566 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 2.35e-14 |ddm|= 3.33e-15 + CPU time for cycle= 566 11.56 sec, wall time 2.00 sec +diis-norm(errvec)=3.56798e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278474 +cycle= 567 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 1.85e-14 |ddm|= 3.33e-15 + CPU time for cycle= 567 10.93 sec, wall time 2.31 sec +diis-norm(errvec)=1.83364e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239992 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.54329377027849 +cycle= 568 E= -54.4011622402521 delta_E= 0 |g|= 1.16e-14 |ddm|= 6.66e-15 + CPU time for cycle= 568 11.61 sec, wall time 2.11 sec +diis-norm(errvec)=1.67291e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053054 Ecoul = 19.54329377027847 +cycle= 569 E= -54.4011622402521 delta_E= 3.55e-14 |g|= 1.75e-14 |ddm|= 2.89e-15 + CPU time for cycle= 569 11.05 sec, wall time 2.09 sec +diis-norm(errvec)=2.24666e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 570 E= -54.4011622402521 delta_E= -2.84e-14 |g|= 9.97e-15 |ddm|= 4.66e-15 + CPU time for cycle= 570 10.35 sec, wall time 2.03 sec +diis-norm(errvec)=2.09514e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278478 +cycle= 571 E= -54.4011622402521 delta_E= 0 |g|= 1.71e-14 |ddm|= 2.22e-15 + CPU time for cycle= 571 11.25 sec, wall time 1.84 sec +diis-norm(errvec)=2.26866e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094153 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278495 +cycle= 572 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 1.09e-14 |ddm|= 2.89e-15 + CPU time for cycle= 572 11.25 sec, wall time 2.22 sec +diis-norm(errvec)=1.84737e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 573 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 1.84e-14 |ddm|= 7.55e-15 + CPU time for cycle= 573 11.28 sec, wall time 1.88 sec +diis-norm(errvec)=3.7367e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278478 +cycle= 574 E= -54.4011622402521 delta_E= 0 |g|= 8.9e-15 |ddm|= 1.67e-15 + CPU time for cycle= 574 11.42 sec, wall time 2.56 sec +diis-norm(errvec)=1.60994e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278485 +cycle= 575 E= -54.4011622402521 delta_E= 0 |g|= 1.64e-14 |ddm|= 8.66e-15 + CPU time for cycle= 575 11.33 sec, wall time 2.15 sec +diis-norm(errvec)=2.39336e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 576 E= -54.4011622402521 delta_E= 0 |g|= 8.98e-15 |ddm|= 8.33e-15 + CPU time for cycle= 576 11.25 sec, wall time 1.91 sec +diis-norm(errvec)=1.3179e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 577 E= -54.4011622402521 delta_E= 0 |g|= 2.01e-14 |ddm|= 9.99e-15 + CPU time for cycle= 577 11.39 sec, wall time 2.17 sec +diis-norm(errvec)=2.72079e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278478 +cycle= 578 E= -54.4011622402521 delta_E= 0 |g|= 1.83e-14 |ddm|= 5.77e-15 + CPU time for cycle= 578 10.21 sec, wall time 1.70 sec +diis-norm(errvec)=2.47228e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.54329377027848 +cycle= 579 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 1.09e-14 |ddm|= 1.15e-14 + CPU time for cycle= 579 11.46 sec, wall time 2.32 sec +diis-norm(errvec)=2.62987e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094153 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 580 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 1.43e-14 |ddm|= 4e-15 + CPU time for cycle= 580 11.14 sec, wall time 2.00 sec +diis-norm(errvec)=2.38496e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 581 E= -54.4011622402521 delta_E= 0 |g|= 1.03e-14 |ddm|= 2.73e-15 + CPU time for cycle= 581 11.11 sec, wall time 2.01 sec +diis-norm(errvec)=3.22477e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027849 +cycle= 582 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 1.07e-14 |ddm|= 2.68e-15 + CPU time for cycle= 582 11.16 sec, wall time 2.11 sec +diis-norm(errvec)=1.97733e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.57074123323999 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.54329377027849 +cycle= 583 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 1.68e-14 |ddm|= 7.11e-15 + CPU time for cycle= 583 11.15 sec, wall time 2.55 sec +diis-norm(errvec)=1.52449e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278478 +cycle= 584 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 1.16e-14 |ddm|= 7.11e-15 + CPU time for cycle= 584 11.28 sec, wall time 2.02 sec +diis-norm(errvec)=2.29608e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.54329377027848 +cycle= 585 E= -54.4011622402521 delta_E= -2.84e-14 |g|= 1.32e-14 |ddm|= 7.88e-15 + CPU time for cycle= 585 11.34 sec, wall time 1.98 sec +diis-norm(errvec)=1.65031e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.54329377027849 +cycle= 586 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 1.55e-14 |ddm|= 1.33e-15 + CPU time for cycle= 586 11.29 sec, wall time 1.94 sec +diis-norm(errvec)=1.53287e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.57074123323999 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.543293770278478 +cycle= 587 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 1.17e-14 |ddm|= 4.22e-15 + CPU time for cycle= 587 11.01 sec, wall time 1.77 sec +diis-norm(errvec)=1.36975e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.57074123323999 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053056 Ecoul = 19.543293770278456 +cycle= 588 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 1.6e-14 |ddm|= 4.22e-15 + CPU time for cycle= 588 10.90 sec, wall time 2.23 sec +diis-norm(errvec)=1.58171e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278467 +cycle= 589 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 1.93e-14 |ddm|= 3.05e-15 + CPU time for cycle= 589 11.58 sec, wall time 2.01 sec +diis-norm(errvec)=3.65025e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053064 Ecoul = 19.543293770278503 +cycle= 590 E= -54.4011622402521 delta_E= -2.13e-14 |g|= 2.32e-14 |ddm|= 2.78e-15 + CPU time for cycle= 590 10.72 sec, wall time 1.76 sec +diis-norm(errvec)=3.10054e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.54329377027849 +cycle= 591 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 1.28e-14 |ddm|= 4.88e-15 + CPU time for cycle= 591 11.46 sec, wall time 2.33 sec +diis-norm(errvec)=1.88708e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278474 +cycle= 592 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 1.81e-14 |ddm|= 4.88e-15 + CPU time for cycle= 592 11.24 sec, wall time 2.00 sec +diis-norm(errvec)=3.03625e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.543293770278492 +cycle= 593 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 7.54e-15 |ddm|= 1.9e-15 + CPU time for cycle= 593 11.52 sec, wall time 2.28 sec +diis-norm(errvec)=1.90794e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.54329377027848 +cycle= 594 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 1.58e-14 |ddm|= 1.78e-15 + CPU time for cycle= 594 11.43 sec, wall time 2.12 sec +diis-norm(errvec)=2.75003e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.54329377027849 +cycle= 595 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 1.39e-14 |ddm|= 4.66e-15 + CPU time for cycle= 595 11.41 sec, wall time 1.90 sec +diis-norm(errvec)=3.90564e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.54329377027849 +cycle= 596 E= -54.4011622402521 delta_E= 0 |g|= 1.59e-14 |ddm|= 2.23e-15 + CPU time for cycle= 596 11.58 sec, wall time 2.10 sec +diis-norm(errvec)=2.64793e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.57074123323999 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053056 Ecoul = 19.54329377027847 +cycle= 597 E= -54.4011622402521 delta_E= 3.55e-14 |g|= 8.07e-15 |ddm|= 7.66e-15 + CPU time for cycle= 597 11.59 sec, wall time 2.19 sec +diis-norm(errvec)=1.33087e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.57074123323999 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 598 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 1.84e-14 |ddm|= 4.44e-15 + CPU time for cycle= 598 11.74 sec, wall time 2.01 sec +diis-norm(errvec)=1.82047e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053056 Ecoul = 19.543293770278474 +cycle= 599 E= -54.4011622402521 delta_E= 2.13e-14 |g|= 2.12e-14 |ddm|= 2.22e-15 + CPU time for cycle= 599 10.97 sec, wall time 2.20 sec +diis-norm(errvec)=2.15921e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053057 Ecoul = 19.543293770278463 +cycle= 600 E= -54.4011622402521 delta_E= -2.13e-14 |g|= 1.83e-14 |ddm|= 7.11e-15 + CPU time for cycle= 600 11.67 sec, wall time 1.90 sec +diis-norm(errvec)=2.03287e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053063 Ecoul = 19.543293770278485 +cycle= 601 E= -54.4011622402521 delta_E= -4.26e-14 |g|= 1.52e-14 |ddm|= 5.33e-15 + CPU time for cycle= 601 11.44 sec, wall time 1.99 sec +diis-norm(errvec)=1.78093e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278467 +cycle= 602 E= -54.4011622402521 delta_E= 2.84e-14 |g|= 2.54e-14 |ddm|= 2e-15 + CPU time for cycle= 602 11.42 sec, wall time 2.50 sec +diis-norm(errvec)=3.68879e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278467 +cycle= 603 E= -54.4011622402521 delta_E= 0 |g|= 3.75e-14 |ddm|= 9.1e-15 + CPU time for cycle= 603 11.15 sec, wall time 2.10 sec +diis-norm(errvec)=5.45157e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278478 +cycle= 604 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 2.72e-14 |ddm|= 4.44e-15 + CPU time for cycle= 604 11.38 sec, wall time 2.11 sec +diis-norm(errvec)=3.317e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053064 Ecoul = 19.54329377027849 +cycle= 605 E= -54.4011622402522 delta_E= -4.97e-14 |g|= 9.38e-15 |ddm|= 6.22e-15 + CPU time for cycle= 605 11.20 sec, wall time 2.10 sec +diis-norm(errvec)=1.3682e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094153 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.543293770278474 +cycle= 606 E= -54.4011622402521 delta_E= 2.84e-14 |g|= 1.47e-14 |ddm|= 6.22e-15 + CPU time for cycle= 606 11.60 sec, wall time 2.30 sec +diis-norm(errvec)=1.70941e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278474 +cycle= 607 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 1.14e-14 |ddm|= 5.77e-15 + CPU time for cycle= 607 11.15 sec, wall time 2.00 sec +diis-norm(errvec)=1.9517e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.54329377027848 +cycle= 608 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 1.17e-14 |ddm|= 1.09e-14 + CPU time for cycle= 608 11.40 sec, wall time 1.90 sec +diis-norm(errvec)=2.53916e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.54329377027848 +cycle= 609 E= -54.4011622402521 delta_E= 0 |g|= 1.6e-14 |ddm|= 7.99e-15 + CPU time for cycle= 609 11.07 sec, wall time 1.90 sec +diis-norm(errvec)=2.36795e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278478 +cycle= 610 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 2.85e-14 |ddm|= 3.55e-15 + CPU time for cycle= 610 11.17 sec, wall time 1.99 sec +diis-norm(errvec)=3.21179e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027847 +cycle= 611 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 1.77e-14 |ddm|= 8.66e-15 + CPU time for cycle= 611 11.09 sec, wall time 1.81 sec +diis-norm(errvec)=2.2849e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278478 +cycle= 612 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 1.35e-14 |ddm|= 2.89e-15 + CPU time for cycle= 612 11.62 sec, wall time 2.70 sec +diis-norm(errvec)=2.25527e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278474 +cycle= 613 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 1.62e-14 |ddm|= 7.55e-15 + CPU time for cycle= 613 11.37 sec, wall time 2.45 sec +diis-norm(errvec)=1.78614e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278495 +cycle= 614 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 1.03e-14 |ddm|= 5.55e-15 + CPU time for cycle= 614 11.42 sec, wall time 2.33 sec +diis-norm(errvec)=2.38369e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.54329377027849 +cycle= 615 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 1.04e-14 |ddm|= 3.55e-15 + CPU time for cycle= 615 11.27 sec, wall time 2.20 sec +diis-norm(errvec)=3.1567e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027849 +cycle= 616 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 2.51e-14 |ddm|= 1.47e-14 + CPU time for cycle= 616 11.01 sec, wall time 1.93 sec +diis-norm(errvec)=3.05533e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.14062899492049 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.54329377027849 +cycle= 617 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 1.08e-14 |ddm|= 1.11e-14 + CPU time for cycle= 617 11.22 sec, wall time 2.18 sec +diis-norm(errvec)=2.81667e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.543293770278492 +cycle= 618 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 1.77e-14 |ddm|= 4.44e-15 + CPU time for cycle= 618 11.13 sec, wall time 2.31 sec +diis-norm(errvec)=3.48933e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278495 +cycle= 619 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 1.06e-14 |ddm|= 1.38e-14 + CPU time for cycle= 619 11.36 sec, wall time 1.99 sec +diis-norm(errvec)=1.54789e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053057 Ecoul = 19.543293770278474 +cycle= 620 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 1.94e-14 |ddm|= 3.55e-15 + CPU time for cycle= 620 11.29 sec, wall time 2.21 sec +diis-norm(errvec)=1.5996e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 621 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 1.9e-14 |ddm|= 7.11e-15 + CPU time for cycle= 621 11.42 sec, wall time 2.00 sec +diis-norm(errvec)=1.95798e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 622 E= -54.4011622402521 delta_E= 0 |g|= 2.2e-14 |ddm|= 8.44e-15 + CPU time for cycle= 622 11.27 sec, wall time 1.98 sec +diis-norm(errvec)=1.50968e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.57074123323999 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.54329377027849 +cycle= 623 E= -54.4011622402521 delta_E= -2.13e-14 |g|= 9.96e-15 |ddm|= 3.89e-15 + CPU time for cycle= 623 11.09 sec, wall time 2.11 sec +diis-norm(errvec)=2.63636e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.57074123323999 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053056 Ecoul = 19.543293770278467 +cycle= 624 E= -54.4011622402521 delta_E= 3.55e-14 |g|= 1.36e-14 |ddm|= 8.66e-15 + CPU time for cycle= 624 11.45 sec, wall time 2.12 sec +diis-norm(errvec)=1.67335e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 625 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 2.65e-14 |ddm|= 7.11e-15 + CPU time for cycle= 625 11.33 sec, wall time 2.27 sec +diis-norm(errvec)=3.42452e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278495 +cycle= 626 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 1.59e-14 |ddm|= 1.18e-14 + CPU time for cycle= 626 11.42 sec, wall time 2.10 sec +diis-norm(errvec)=2.3727e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.543293770278492 +cycle= 627 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 2.08e-14 |ddm|= 7.99e-15 + CPU time for cycle= 627 11.02 sec, wall time 2.09 sec +diis-norm(errvec)=1.92059e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053056 Ecoul = 19.54329377027847 +cycle= 628 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 9.96e-15 |ddm|= 7.99e-15 + CPU time for cycle= 628 11.07 sec, wall time 2.13 sec +diis-norm(errvec)=4.1774e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053057 Ecoul = 19.54329377027848 +cycle= 629 E= -54.4011622402521 delta_E= 0 |g|= 1.92e-14 |ddm|= 5.33e-15 + CPU time for cycle= 629 11.32 sec, wall time 1.87 sec +diis-norm(errvec)=3.10268e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094153 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053056 Ecoul = 19.54329377027847 +cycle= 630 E= -54.4011622402521 delta_E= 0 |g|= 2.5e-14 |ddm|= 6.66e-15 + CPU time for cycle= 630 11.31 sec, wall time 1.89 sec +diis-norm(errvec)=3.15954e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278495 +cycle= 631 E= -54.4011622402521 delta_E= -2.84e-14 |g|= 1.1e-14 |ddm|= 3.11e-15 + CPU time for cycle= 631 11.55 sec, wall time 2.14 sec +diis-norm(errvec)=3.05955e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053057 Ecoul = 19.543293770278485 +cycle= 632 E= -54.4011622402521 delta_E= 2.84e-14 |g|= 1.37e-14 |ddm|= 6.66e-15 + CPU time for cycle= 632 11.19 sec, wall time 2.33 sec +diis-norm(errvec)=2.19755e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053057 Ecoul = 19.543293770278467 +cycle= 633 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 1.76e-14 |ddm|= 3.11e-15 + CPU time for cycle= 633 11.10 sec, wall time 1.75 sec +diis-norm(errvec)=2.85092e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278478 +cycle= 634 E= -54.4011622402521 delta_E= 0 |g|= 1.44e-14 |ddm|= 6.22e-15 + CPU time for cycle= 634 11.05 sec, wall time 2.10 sec +diis-norm(errvec)=2.9591e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053057 Ecoul = 19.543293770278467 +cycle= 635 E= -54.4011622402521 delta_E= 0 |g|= 1.92e-14 |ddm|= 9.55e-15 + CPU time for cycle= 635 10.87 sec, wall time 1.80 sec +diis-norm(errvec)=1.54143e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239992 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239993 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.14062899492049 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053057 Ecoul = 19.54329377027846 +cycle= 636 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 1.95e-14 |ddm|= 6.33e-15 + CPU time for cycle= 636 11.32 sec, wall time 2.52 sec +diis-norm(errvec)=2.46996e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239992 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.54329377027848 +cycle= 637 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 2.75e-14 |ddm|= 8.22e-15 + CPU time for cycle= 637 11.03 sec, wall time 1.89 sec +diis-norm(errvec)=4.30766e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239992 LUMO (Ag) = 0.120646372041091 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041091 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278478 +cycle= 638 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 2.18e-14 |ddm|= 6.66e-15 + CPU time for cycle= 638 11.05 sec, wall time 2.29 sec +diis-norm(errvec)=2.78333e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239992 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278474 +cycle= 639 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 1.01e-14 |ddm|= 8.22e-15 + CPU time for cycle= 639 11.16 sec, wall time 2.22 sec +diis-norm(errvec)=2.10084e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239992 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239993 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053057 Ecoul = 19.543293770278478 +cycle= 640 E= -54.4011622402521 delta_E= 2.13e-14 |g|= 1.42e-14 |ddm|= 5.66e-15 + CPU time for cycle= 640 11.07 sec, wall time 1.79 sec +diis-norm(errvec)=1.35356e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239992 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239993 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278485 +cycle= 641 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 2.54e-14 |ddm|= 5.55e-15 + CPU time for cycle= 641 11.16 sec, wall time 2.50 sec +diis-norm(errvec)=3.54687e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239992 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239993 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278495 +cycle= 642 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 1.32e-14 |ddm|= 6.11e-15 + CPU time for cycle= 642 11.32 sec, wall time 2.09 sec +diis-norm(errvec)=3.91234e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239992 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053056 Ecoul = 19.543293770278474 +cycle= 643 E= -54.4011622402521 delta_E= 3.55e-14 |g|= 1.23e-14 |ddm|= 7.99e-15 + CPU time for cycle= 643 11.22 sec, wall time 2.12 sec +diis-norm(errvec)=1.78204e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239992 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.5432937702785 +cycle= 644 E= -54.4011622402521 delta_E= -3.55e-14 |g|= 1.57e-14 |ddm|= 2.51e-15 + CPU time for cycle= 644 11.26 sec, wall time 2.08 sec +diis-norm(errvec)=1.38279e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278495 +cycle= 645 E= -54.4011622402521 delta_E= 0 |g|= 1.85e-14 |ddm|= 3.03e-15 + CPU time for cycle= 645 10.67 sec, wall time 1.78 sec +diis-norm(errvec)=3.67167e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.54329377027849 +cycle= 646 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 1.49e-14 |ddm|= 5.77e-15 + CPU time for cycle= 646 11.49 sec, wall time 2.33 sec +diis-norm(errvec)=2.8909e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.57074123323999 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.54329377027849 +cycle= 647 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 1.48e-14 |ddm|= 2.8e-15 + CPU time for cycle= 647 11.59 sec, wall time 2.21 sec +diis-norm(errvec)=2.61612e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.57074123323999 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053057 Ecoul = 19.54329377027848 +cycle= 648 E= -54.4011622402521 delta_E= 2.13e-14 |g|= 1.04e-14 |ddm|= 6.66e-15 + CPU time for cycle= 648 11.14 sec, wall time 1.89 sec +diis-norm(errvec)=1.4339e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.57074123323999 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278485 +cycle= 649 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 1.36e-14 |ddm|= 3.11e-15 + CPU time for cycle= 649 11.22 sec, wall time 2.39 sec +diis-norm(errvec)=1.98074e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.57074123323999 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278478 +cycle= 650 E= -54.4011622402521 delta_E= 0 |g|= 8.28e-15 |ddm|= 4.88e-15 + CPU time for cycle= 650 10.53 sec, wall time 1.72 sec +diis-norm(errvec)=2.2102e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.57074123323999 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278474 +cycle= 651 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 1.46e-14 |ddm|= 1.99e-15 + CPU time for cycle= 651 11.24 sec, wall time 2.51 sec +diis-norm(errvec)=1.98606e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.57074123323999 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278478 +cycle= 652 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 1.17e-14 |ddm|= 7.99e-15 + CPU time for cycle= 652 10.99 sec, wall time 1.90 sec +diis-norm(errvec)=2.69296e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053057 Ecoul = 19.543293770278474 +cycle= 653 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 1.37e-14 |ddm|= 3.77e-15 + CPU time for cycle= 653 11.38 sec, wall time 2.29 sec +diis-norm(errvec)=1.96726e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 654 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 1.33e-14 |ddm|= 7.99e-15 + CPU time for cycle= 654 11.10 sec, wall time 1.87 sec +diis-norm(errvec)=1.19375e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.14062899492049 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278478 +cycle= 655 E= -54.4011622402521 delta_E= 0 |g|= 1.51e-14 |ddm|= 2.44e-15 + CPU time for cycle= 655 10.98 sec, wall time 2.21 sec +diis-norm(errvec)=1.99031e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027849 +cycle= 656 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 2.48e-14 |ddm|= 3.33e-15 + CPU time for cycle= 656 10.65 sec, wall time 1.83 sec +diis-norm(errvec)=4.79425e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053063 Ecoul = 19.5432937702785 +cycle= 657 E= -54.4011622402521 delta_E= -3.55e-14 |g|= 1.79e-14 |ddm|= 3.55e-15 + CPU time for cycle= 657 11.37 sec, wall time 1.96 sec +diis-norm(errvec)=2.91934e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 658 E= -54.4011622402521 delta_E= 2.84e-14 |g|= 1.62e-14 |ddm|= 3.33e-15 + CPU time for cycle= 658 11.40 sec, wall time 2.01 sec +diis-norm(errvec)=2.41277e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094153 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278485 +cycle= 659 E= -54.4011622402521 delta_E= -2.84e-14 |g|= 2.44e-14 |ddm|= 9.99e-15 + CPU time for cycle= 659 11.18 sec, wall time 1.88 sec +diis-norm(errvec)=2.96687e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053056 Ecoul = 19.543293770278478 +cycle= 660 E= -54.4011622402521 delta_E= 5.68e-14 |g|= 2.67e-14 |ddm|= 3.33e-15 + CPU time for cycle= 660 11.06 sec, wall time 2.52 sec +diis-norm(errvec)=3.41046e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278495 +cycle= 661 E= -54.4011622402521 delta_E= -4.26e-14 |g|= 1.86e-14 |ddm|= 4.88e-15 + CPU time for cycle= 661 11.29 sec, wall time 2.20 sec +diis-norm(errvec)=1.90697e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278485 +cycle= 662 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 9.48e-15 |ddm|= 5.77e-15 + CPU time for cycle= 662 11.36 sec, wall time 1.99 sec +diis-norm(errvec)=1.09588e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278495 +cycle= 663 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 2.58e-14 |ddm|= 4.22e-15 + CPU time for cycle= 663 11.57 sec, wall time 2.12 sec +diis-norm(errvec)=3.64893e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027849 +cycle= 664 E= -54.4011622402521 delta_E= 2.13e-14 |g|= 2.54e-14 |ddm|= 6.88e-15 + CPU time for cycle= 664 11.55 sec, wall time 1.90 sec +diis-norm(errvec)=2.59994e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.54329377027849 +cycle= 665 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 1.25e-14 |ddm|= 7.11e-15 + CPU time for cycle= 665 11.44 sec, wall time 2.39 sec +diis-norm(errvec)=1.80895e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053056 Ecoul = 19.543293770278474 +cycle= 666 E= -54.4011622402521 delta_E= 2.84e-14 |g|= 7.79e-15 |ddm|= 5.33e-15 + CPU time for cycle= 666 10.70 sec, wall time 2.00 sec +diis-norm(errvec)=1.80903e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.54329377027849 +cycle= 667 E= -54.4011622402521 delta_E= -2.84e-14 |g|= 2.5e-14 |ddm|= 4.88e-15 + CPU time for cycle= 667 11.21 sec, wall time 1.90 sec +diis-norm(errvec)=3.31062e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278495 +cycle= 668 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 1.66e-14 |ddm|= 3.77e-15 + CPU time for cycle= 668 11.54 sec, wall time 2.59 sec +diis-norm(errvec)=2.33086e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 669 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 1.93e-14 |ddm|= 1.78e-15 + CPU time for cycle= 669 10.99 sec, wall time 2.01 sec +diis-norm(errvec)=1.97219e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278492 +cycle= 670 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 2.06e-14 |ddm|= 4.22e-15 + CPU time for cycle= 670 11.53 sec, wall time 2.36 sec +diis-norm(errvec)=2.04458e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278495 +cycle= 671 E= -54.4011622402521 delta_E= 0 |g|= 1.81e-14 |ddm|= 3.3e-15 + CPU time for cycle= 671 11.64 sec, wall time 2.11 sec +diis-norm(errvec)=2.33039e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278478 +cycle= 672 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 9.68e-15 |ddm|= 5.11e-15 + CPU time for cycle= 672 11.41 sec, wall time 1.94 sec +diis-norm(errvec)=2.06934e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027849 +cycle= 673 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 7.37e-15 |ddm|= 3.66e-15 + CPU time for cycle= 673 11.07 sec, wall time 2.09 sec +diis-norm(errvec)=2.42214e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278478 +cycle= 674 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 7.63e-15 |ddm|= 8.44e-15 + CPU time for cycle= 674 11.35 sec, wall time 2.16 sec +diis-norm(errvec)=2.32855e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.543293770278495 +cycle= 675 E= -54.4011622402521 delta_E= 0 |g|= 2.19e-14 |ddm|= 9.99e-15 + CPU time for cycle= 675 11.42 sec, wall time 1.96 sec +diis-norm(errvec)=2.43047e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.543293770278492 +cycle= 676 E= -54.4011622402521 delta_E= 0 |g|= 1.73e-14 |ddm|= 8.66e-15 + CPU time for cycle= 676 11.62 sec, wall time 1.88 sec +diis-norm(errvec)=2.22484e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.54329377027849 +cycle= 677 E= -54.4011622402521 delta_E= -2.13e-14 |g|= 2.51e-14 |ddm|= 8.66e-15 + CPU time for cycle= 677 11.58 sec, wall time 2.21 sec +diis-norm(errvec)=3.36407e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.57074123323999 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053057 Ecoul = 19.54329377027847 +cycle= 678 E= -54.4011622402521 delta_E= 2.13e-14 |g|= 8.25e-15 |ddm|= 2.41e-15 + CPU time for cycle= 678 11.37 sec, wall time 2.35 sec +diis-norm(errvec)=2.58606e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.54329377027849 +cycle= 679 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 1.2e-14 |ddm|= 4.88e-15 + CPU time for cycle= 679 11.44 sec, wall time 2.23 sec +diis-norm(errvec)=3.55386e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278492 +cycle= 680 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 1.55e-14 |ddm|= 8.55e-15 + CPU time for cycle= 680 11.07 sec, wall time 2.22 sec +diis-norm(errvec)=2.31729e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027849 +cycle= 681 E= -54.4011622402521 delta_E= 2.13e-14 |g|= 1.8e-14 |ddm|= 4.66e-15 + CPU time for cycle= 681 11.56 sec, wall time 2.10 sec +diis-norm(errvec)=3.64976e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.543293770278492 +cycle= 682 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 2.02e-14 |ddm|= 5.11e-15 + CPU time for cycle= 682 11.48 sec, wall time 2.19 sec +diis-norm(errvec)=4.27101e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.543293770278495 +cycle= 683 E= -54.4011622402521 delta_E= 0 |g|= 1.23e-14 |ddm|= 4.66e-15 + CPU time for cycle= 683 11.50 sec, wall time 2.31 sec +diis-norm(errvec)=4.02788e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.54329377027848 +cycle= 684 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 1.37e-14 |ddm|= 5.77e-15 + CPU time for cycle= 684 10.94 sec, wall time 1.79 sec +diis-norm(errvec)=3.2727e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.543293770278485 +cycle= 685 E= -54.4011622402521 delta_E= 0 |g|= 1.88e-14 |ddm|= 5.88e-15 + CPU time for cycle= 685 11.31 sec, wall time 2.16 sec +diis-norm(errvec)=2.35187e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278478 +cycle= 686 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 1.52e-14 |ddm|= 7.11e-15 + CPU time for cycle= 686 11.54 sec, wall time 1.95 sec +diis-norm(errvec)=2.71316e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053057 Ecoul = 19.54329377027847 +cycle= 687 E= -54.4011622402521 delta_E= 2.84e-14 |g|= 1.19e-14 |ddm|= 4.88e-15 + CPU time for cycle= 687 11.44 sec, wall time 2.35 sec +diis-norm(errvec)=2.1157e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.543293770278492 +cycle= 688 E= -54.4011622402521 delta_E= 0 |g|= 1.39e-14 |ddm|= 2.66e-15 + CPU time for cycle= 688 11.62 sec, wall time 2.16 sec +diis-norm(errvec)=1.67316e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278478 +cycle= 689 E= -54.4011622402521 delta_E= 0 |g|= 1e-14 |ddm|= 4e-15 + CPU time for cycle= 689 11.26 sec, wall time 2.19 sec +diis-norm(errvec)=2.67645e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.54329377027849 +cycle= 690 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 1.7e-14 |ddm|= 2.44e-15 + CPU time for cycle= 690 11.48 sec, wall time 2.14 sec +diis-norm(errvec)=2.25764e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094148 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.54329377027849 +cycle= 691 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 1.71e-14 |ddm|= 6.66e-15 + CPU time for cycle= 691 11.32 sec, wall time 1.96 sec +diis-norm(errvec)=2.58396e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.543293770278474 +cycle= 692 E= -54.4011622402521 delta_E= 0 |g|= 2.77e-14 |ddm|= 1.29e-14 + CPU time for cycle= 692 11.03 sec, wall time 2.19 sec +diis-norm(errvec)=2.89558e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 693 E= -54.4011622402521 delta_E= 2.13e-14 |g|= 1.69e-14 |ddm|= 4.44e-15 + CPU time for cycle= 693 10.95 sec, wall time 1.80 sec +diis-norm(errvec)=2.56024e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053063 Ecoul = 19.543293770278495 +cycle= 694 E= -54.4011622402521 delta_E= -2.84e-14 |g|= 2.01e-14 |ddm|= 6.33e-15 + CPU time for cycle= 694 11.24 sec, wall time 2.30 sec +diis-norm(errvec)=1.75986e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420085 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.54329377027849 +cycle= 695 E= -54.4011622402521 delta_E= 2.13e-14 |g|= 1.03e-14 |ddm|= 3.77e-15 + CPU time for cycle= 695 11.06 sec, wall time 1.92 sec +diis-norm(errvec)=2.26421e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 696 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 1.39e-14 |ddm|= 3.33e-15 + CPU time for cycle= 696 10.70 sec, wall time 1.78 sec +diis-norm(errvec)=2.23608e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278485 +cycle= 697 E= -54.4011622402521 delta_E= -2.84e-14 |g|= 1.68e-14 |ddm|= 3.66e-15 + CPU time for cycle= 697 11.31 sec, wall time 2.54 sec +diis-norm(errvec)=3.48886e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278478 +cycle= 698 E= -54.4011622402521 delta_E= 2.84e-14 |g|= 1.74e-14 |ddm|= 2.22e-15 + CPU time for cycle= 698 11.61 sec, wall time 2.08 sec +diis-norm(errvec)=2.30284e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.54329377027849 +cycle= 699 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 1.03e-14 |ddm|= 7.11e-15 + CPU time for cycle= 699 11.06 sec, wall time 1.89 sec +diis-norm(errvec)=1.3096e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420089 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.54329377027848 +cycle= 700 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 1.07e-14 |ddm|= 8.66e-15 + CPU time for cycle= 700 11.21 sec, wall time 1.93 sec +diis-norm(errvec)=1.9882e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.543293770278485 +cycle= 701 E= -54.4011622402521 delta_E= 0 |g|= 1.36e-14 |ddm|= 9.1e-15 + CPU time for cycle= 701 10.90 sec, wall time 1.86 sec +diis-norm(errvec)=2.12088e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.54329377027849 +cycle= 702 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 1.52e-14 |ddm|= 8.22e-15 + CPU time for cycle= 702 10.62 sec, wall time 1.70 sec +diis-norm(errvec)=1.42833e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.543293770278474 +cycle= 703 E= -54.4011622402521 delta_E= 0 |g|= 4.1e-14 |ddm|= 9.1e-15 + CPU time for cycle= 703 11.18 sec, wall time 2.69 sec +diis-norm(errvec)=5.85973e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.5432937702785 +cycle= 704 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 8.73e-15 |ddm|= 1.22e-14 + CPU time for cycle= 704 11.19 sec, wall time 2.53 sec +diis-norm(errvec)=2.10065e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 705 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 1.38e-14 |ddm|= 8.99e-15 + CPU time for cycle= 705 10.66 sec, wall time 1.67 sec +diis-norm(errvec)=1.92344e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278485 +cycle= 706 E= -54.4011622402521 delta_E= 0 |g|= 1.9e-14 |ddm|= 5.33e-15 + CPU time for cycle= 706 10.89 sec, wall time 1.83 sec +diis-norm(errvec)=2.58145e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053057 Ecoul = 19.543293770278485 +cycle= 707 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 1.17e-14 |ddm|= 2.89e-15 + CPU time for cycle= 707 11.08 sec, wall time 2.59 sec +diis-norm(errvec)=2.7472e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053056 Ecoul = 19.543293770278478 +cycle= 708 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 1.98e-14 |ddm|= 3.55e-15 + CPU time for cycle= 708 10.49 sec, wall time 1.68 sec +diis-norm(errvec)=2.34735e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.543293770278495 +cycle= 709 E= -54.4011622402521 delta_E= -2.84e-14 |g|= 2.54e-14 |ddm|= 4.44e-15 + CPU time for cycle= 709 11.15 sec, wall time 2.62 sec +diis-norm(errvec)=3.39541e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 710 E= -54.4011622402521 delta_E= 0 |g|= 1.32e-14 |ddm|= 4e-15 + CPU time for cycle= 710 11.16 sec, wall time 1.78 sec +diis-norm(errvec)=2.00365e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278492 +cycle= 711 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 1.54e-14 |ddm|= 3.11e-15 + CPU time for cycle= 711 11.27 sec, wall time 2.71 sec +diis-norm(errvec)=1.36629e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053057 Ecoul = 19.543293770278474 +cycle= 712 E= -54.4011622402521 delta_E= 2.13e-14 |g|= 1.06e-14 |ddm|= 6.44e-15 + CPU time for cycle= 712 10.82 sec, wall time 1.78 sec +diis-norm(errvec)=1.62201e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239992 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.543293770278485 +cycle= 713 E= -54.4011622402521 delta_E= -2.13e-14 |g|= 9.89e-15 |ddm|= 2.11e-15 + CPU time for cycle= 713 10.66 sec, wall time 2.30 sec +diis-norm(errvec)=2.17048e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239992 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278495 +cycle= 714 E= -54.4011622402521 delta_E= 0 |g|= 1.68e-14 |ddm|= 6.66e-15 + CPU time for cycle= 714 11.26 sec, wall time 2.22 sec +diis-norm(errvec)=1.20895e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.543293770278492 +cycle= 715 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 1.19e-14 |ddm|= 1.78e-15 + CPU time for cycle= 715 10.69 sec, wall time 2.21 sec +diis-norm(errvec)=1.17637e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 716 E= -54.4011622402521 delta_E= 0 |g|= 9.29e-15 |ddm|= 8.99e-15 + CPU time for cycle= 716 10.99 sec, wall time 1.86 sec +diis-norm(errvec)=1.66837e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.54329377027848 +cycle= 717 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 1.1e-14 |ddm|= 8.77e-15 + CPU time for cycle= 717 10.34 sec, wall time 2.32 sec +diis-norm(errvec)=2.10447e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278503 +cycle= 718 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 2.37e-14 |ddm|= 3.66e-15 + CPU time for cycle= 718 10.45 sec, wall time 1.69 sec +diis-norm(errvec)=2.56842e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094148 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.543293770278485 +cycle= 719 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 1.08e-14 |ddm|= 4.22e-15 + CPU time for cycle= 719 11.33 sec, wall time 2.51 sec +diis-norm(errvec)=1.54545e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.54329377027848 +cycle= 720 E= -54.4011622402521 delta_E= 0 |g|= 2.08e-14 |ddm|= 6.66e-15 + CPU time for cycle= 720 10.84 sec, wall time 1.80 sec +diis-norm(errvec)=2.19785e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053064 Ecoul = 19.543293770278506 +cycle= 721 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 1.02e-14 |ddm|= 6.66e-15 + CPU time for cycle= 721 11.56 sec, wall time 2.51 sec +diis-norm(errvec)=1.389e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.57074123323999 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278485 +cycle= 722 E= -54.4011622402521 delta_E= 2.84e-14 |g|= 1.08e-14 |ddm|= 4.22e-15 + CPU time for cycle= 722 10.56 sec, wall time 1.77 sec +diis-norm(errvec)=2.33116e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.57074123323999 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 723 E= -54.4011622402521 delta_E= 0 |g|= 1.1e-14 |ddm|= 7.55e-15 + CPU time for cycle= 723 10.92 sec, wall time 2.22 sec +diis-norm(errvec)=2.5771e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053063 Ecoul = 19.54329377027849 +cycle= 724 E= -54.4011622402521 delta_E= -3.55e-14 |g|= 1.05e-14 |ddm|= 9.33e-15 + CPU time for cycle= 724 10.49 sec, wall time 1.77 sec +diis-norm(errvec)=2.08027e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.57074123323999 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.54329377027849 +cycle= 725 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 1.75e-14 |ddm|= 5.11e-15 + CPU time for cycle= 725 10.97 sec, wall time 2.13 sec +diis-norm(errvec)=2.09345e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.57074123323999 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278474 +cycle= 726 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 1.79e-14 |ddm|= 7.99e-15 + CPU time for cycle= 726 11.27 sec, wall time 1.88 sec +diis-norm(errvec)=2.76684e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.57074123323999 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053057 Ecoul = 19.543293770278474 +cycle= 727 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 1.74e-14 |ddm|= 1.3e-14 + CPU time for cycle= 727 11.10 sec, wall time 2.14 sec +diis-norm(errvec)=2.96802e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.54329377027848 +cycle= 728 E= -54.4011622402521 delta_E= -2.13e-14 |g|= 2.4e-14 |ddm|= 4.22e-15 + CPU time for cycle= 728 10.65 sec, wall time 2.46 sec +diis-norm(errvec)=2.7044e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278478 +cycle= 729 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 1.44e-14 |ddm|= 8.22e-15 + CPU time for cycle= 729 11.49 sec, wall time 1.94 sec +diis-norm(errvec)=2.12121e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053057 Ecoul = 19.543293770278463 +cycle= 730 E= -54.4011622402521 delta_E= 0 |g|= 1.27e-14 |ddm|= 2.66e-15 + CPU time for cycle= 730 11.58 sec, wall time 1.99 sec +diis-norm(errvec)=2.36898e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278492 +cycle= 731 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 2.45e-14 |ddm|= 3.77e-15 + CPU time for cycle= 731 11.10 sec, wall time 1.84 sec +diis-norm(errvec)=2.12019e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 732 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 1.32e-14 |ddm|= 7.99e-15 + CPU time for cycle= 732 11.56 sec, wall time 2.06 sec +diis-norm(errvec)=1.84558e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278474 +cycle= 733 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 1.77e-14 |ddm|= 5.11e-15 + CPU time for cycle= 733 11.19 sec, wall time 1.87 sec +diis-norm(errvec)=2.84922e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027849 +cycle= 734 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 2.01e-14 |ddm|= 6.11e-15 + CPU time for cycle= 734 11.45 sec, wall time 1.92 sec +diis-norm(errvec)=3.8228e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278485 +cycle= 735 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 3.37e-14 |ddm|= 5.33e-15 + CPU time for cycle= 735 10.95 sec, wall time 2.12 sec +diis-norm(errvec)=4.84152e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420089 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053056 Ecoul = 19.543293770278456 +cycle= 736 E= -54.4011622402521 delta_E= 0 |g|= 1.7e-14 |ddm|= 9.77e-15 + CPU time for cycle= 736 11.10 sec, wall time 2.29 sec +diis-norm(errvec)=3.71099e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053057 Ecoul = 19.543293770278478 +cycle= 737 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 9.93e-15 |ddm|= 2.22e-15 + CPU time for cycle= 737 11.32 sec, wall time 1.91 sec +diis-norm(errvec)=2.33545e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278485 +cycle= 738 E= -54.4011622402521 delta_E= -4.26e-14 |g|= 1.53e-14 |ddm|= 2.78e-15 + CPU time for cycle= 738 11.24 sec, wall time 2.19 sec +diis-norm(errvec)=2.68761e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278474 +cycle= 739 E= -54.4011622402521 delta_E= 2.13e-14 |g|= 1.01e-14 |ddm|= 6.22e-15 + CPU time for cycle= 739 11.26 sec, wall time 2.01 sec +diis-norm(errvec)=1.53095e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.54329377027848 +cycle= 740 E= -54.4011622402521 delta_E= -2.13e-14 |g|= 1.41e-14 |ddm|= 3.07e-15 + CPU time for cycle= 740 11.39 sec, wall time 2.28 sec +diis-norm(errvec)=2.20775e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.54329377027848 +cycle= 741 E= -54.4011622402521 delta_E= 0 |g|= 2.14e-14 |ddm|= 5.55e-15 + CPU time for cycle= 741 10.56 sec, wall time 1.69 sec +diis-norm(errvec)=3.6805e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.57074123323999 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.54329377027848 +cycle= 742 E= -54.4011622402521 delta_E= 0 |g|= 1.14e-14 |ddm|= 6e-15 + CPU time for cycle= 742 10.73 sec, wall time 1.80 sec +diis-norm(errvec)=1.64055e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.57074123323999 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.543293770278485 +cycle= 743 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 1.41e-14 |ddm|= 1.78e-15 + CPU time for cycle= 743 11.09 sec, wall time 2.13 sec +diis-norm(errvec)=2.94116e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.57074123323999 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.54329377027849 +cycle= 744 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 1.48e-14 |ddm|= 4e-15 + CPU time for cycle= 744 10.70 sec, wall time 1.99 sec +diis-norm(errvec)=1.45762e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.57074123323999 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.543293770278492 +cycle= 745 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 1.15e-14 |ddm|= 3.89e-15 + CPU time for cycle= 745 10.88 sec, wall time 1.78 sec +diis-norm(errvec)=1.84025e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.57074123323999 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278474 +cycle= 746 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 1.02e-14 |ddm|= 5.44e-15 + CPU time for cycle= 746 10.84 sec, wall time 1.93 sec +diis-norm(errvec)=2.2968e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.57074123323999 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 747 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 1.47e-14 |ddm|= 4.44e-15 + CPU time for cycle= 747 11.10 sec, wall time 1.88 sec +diis-norm(errvec)=1.81353e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.57074123323999 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 748 E= -54.4011622402521 delta_E= 0 |g|= 1.51e-14 |ddm|= 3.55e-15 + CPU time for cycle= 748 11.06 sec, wall time 1.92 sec +diis-norm(errvec)=2.08454e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.57074123323999 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278485 +cycle= 749 E= -54.4011622402521 delta_E= -2.84e-14 |g|= 2.24e-14 |ddm|= 5.66e-15 + CPU time for cycle= 749 10.36 sec, wall time 1.68 sec +diis-norm(errvec)=2.57665e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053056 Ecoul = 19.543293770278474 +cycle= 750 E= -54.4011622402521 delta_E= 4.97e-14 |g|= 1.49e-14 |ddm|= 7.99e-15 + CPU time for cycle= 750 10.91 sec, wall time 2.22 sec +diis-norm(errvec)=2.18779e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278474 +cycle= 751 E= -54.4011622402521 delta_E= -2.84e-14 |g|= 2.39e-14 |ddm|= 4.88e-15 + CPU time for cycle= 751 11.16 sec, wall time 1.88 sec +diis-norm(errvec)=1.66474e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.54329377027849 +cycle= 752 E= -54.4011622402521 delta_E= 0 |g|= 1.64e-14 |ddm|= 4.88e-15 + CPU time for cycle= 752 11.17 sec, wall time 1.92 sec +diis-norm(errvec)=2.34286e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.543293770278485 +cycle= 753 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 1.24e-14 |ddm|= 7.55e-15 + CPU time for cycle= 753 10.78 sec, wall time 1.78 sec +diis-norm(errvec)=1.47511e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.54329377027849 +cycle= 754 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 7.09e-15 |ddm|= 5.11e-15 + CPU time for cycle= 754 10.73 sec, wall time 2.00 sec +diis-norm(errvec)=2.82703e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278474 +cycle= 755 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 7.69e-15 |ddm|= 2.89e-15 + CPU time for cycle= 755 10.88 sec, wall time 1.79 sec +diis-norm(errvec)=1.32974e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.543293770278474 +cycle= 756 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 1.78e-14 |ddm|= 1.38e-14 + CPU time for cycle= 756 11.26 sec, wall time 2.20 sec +diis-norm(errvec)=2.04138e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.54329377027848 +cycle= 757 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 1.26e-14 |ddm|= 1.04e-14 + CPU time for cycle= 757 10.80 sec, wall time 1.71 sec +diis-norm(errvec)=2.56899e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278478 +cycle= 758 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 1.92e-14 |ddm|= 7.11e-15 + CPU time for cycle= 758 10.82 sec, wall time 2.10 sec +diis-norm(errvec)=2.94498e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.5432937702785 +cycle= 759 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 1.29e-14 |ddm|= 6.88e-15 + CPU time for cycle= 759 10.53 sec, wall time 1.68 sec +diis-norm(errvec)=2.34979e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053056 Ecoul = 19.54329377027847 +cycle= 760 E= -54.4011622402521 delta_E= 2.84e-14 |g|= 1.48e-14 |ddm|= 4.55e-15 + CPU time for cycle= 760 10.74 sec, wall time 1.81 sec +diis-norm(errvec)=2.10722e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278474 +cycle= 761 E= -54.4011622402521 delta_E= -2.13e-14 |g|= 1.13e-14 |ddm|= 5.77e-15 + CPU time for cycle= 761 10.85 sec, wall time 2.31 sec +diis-norm(errvec)=1.0869e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.543293770278474 +cycle= 762 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 2.27e-14 |ddm|= 5.66e-15 + CPU time for cycle= 762 10.29 sec, wall time 1.69 sec +diis-norm(errvec)=3.19356e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053057 Ecoul = 19.543293770278467 +cycle= 763 E= -54.4011622402521 delta_E= 2.13e-14 |g|= 1.29e-14 |ddm|= 8.1e-15 + CPU time for cycle= 763 10.69 sec, wall time 2.33 sec +diis-norm(errvec)=1.52817e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 764 E= -54.4011622402521 delta_E= 0 |g|= 2.66e-14 |ddm|= 1.22e-14 + CPU time for cycle= 764 10.92 sec, wall time 1.79 sec +diis-norm(errvec)=3.40025e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053064 Ecoul = 19.543293770278503 +cycle= 765 E= -54.4011622402521 delta_E= -3.55e-14 |g|= 1.96e-14 |ddm|= 1.22e-14 + CPU time for cycle= 765 10.09 sec, wall time 1.68 sec +diis-norm(errvec)=2.40925e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 766 E= -54.4011622402521 delta_E= 3.55e-14 |g|= 1.32e-14 |ddm|= 5.11e-15 + CPU time for cycle= 766 10.97 sec, wall time 2.02 sec +diis-norm(errvec)=2.14536e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278474 +cycle= 767 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 1.6e-14 |ddm|= 7.99e-15 + CPU time for cycle= 767 10.48 sec, wall time 1.77 sec +diis-norm(errvec)=2.62169e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 768 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 2.38e-14 |ddm|= 7.99e-15 + CPU time for cycle= 768 10.32 sec, wall time 1.70 sec +diis-norm(errvec)=5.53329e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.54329377027849 +cycle= 769 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 1.89e-14 |ddm|= 3.66e-15 + CPU time for cycle= 769 11.00 sec, wall time 2.13 sec +diis-norm(errvec)=2.30628e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.543293770278495 +cycle= 770 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 1.66e-14 |ddm|= 2.89e-15 + CPU time for cycle= 770 10.99 sec, wall time 1.78 sec +diis-norm(errvec)=2.15899e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053057 Ecoul = 19.543293770278474 +cycle= 771 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 2.14e-14 |ddm|= 7.99e-15 + CPU time for cycle= 771 10.63 sec, wall time 1.79 sec +diis-norm(errvec)=1.70487e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053057 Ecoul = 19.54329377027847 +cycle= 772 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 1.85e-14 |ddm|= 5.77e-15 + CPU time for cycle= 772 10.66 sec, wall time 1.80 sec +diis-norm(errvec)=2.20663e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278474 +cycle= 773 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 2.2e-14 |ddm|= 5.33e-15 + CPU time for cycle= 773 11.23 sec, wall time 2.20 sec +diis-norm(errvec)=2.35756e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053057 Ecoul = 19.543293770278474 +cycle= 774 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 1.11e-14 |ddm|= 3.77e-15 + CPU time for cycle= 774 10.38 sec, wall time 1.69 sec +diis-norm(errvec)=2.57463e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053057 Ecoul = 19.54329377027847 +cycle= 775 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 3.24e-14 |ddm|= 4.11e-15 + CPU time for cycle= 775 11.23 sec, wall time 2.02 sec +diis-norm(errvec)=1.81874e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053054 Ecoul = 19.54329377027847 +cycle= 776 E= -54.4011622402521 delta_E= 2.84e-14 |g|= 1.28e-14 |ddm|= 4.88e-15 + CPU time for cycle= 776 10.56 sec, wall time 1.69 sec +diis-norm(errvec)=1.78608e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278492 +cycle= 777 E= -54.4011622402521 delta_E= -4.26e-14 |g|= 1.67e-14 |ddm|= 6.33e-15 + CPU time for cycle= 777 10.86 sec, wall time 2.20 sec +diis-norm(errvec)=2.12863e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.54329377027849 +cycle= 778 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 1.49e-14 |ddm|= 7.33e-15 + CPU time for cycle= 778 10.76 sec, wall time 1.79 sec +diis-norm(errvec)=2.60628e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.54329377027849 +cycle= 779 E= -54.4011622402521 delta_E= 0 |g|= 9.22e-15 |ddm|= 8.99e-15 + CPU time for cycle= 779 9.95 sec, wall time 1.60 sec +diis-norm(errvec)=1.25518e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278503 +cycle= 780 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 1.14e-14 |ddm|= 3.11e-15 + CPU time for cycle= 780 10.46 sec, wall time 2.33 sec +diis-norm(errvec)=2.33393e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 781 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 1.85e-14 |ddm|= 1.78e-15 + CPU time for cycle= 781 10.89 sec, wall time 1.76 sec +diis-norm(errvec)=3.29678e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053056 Ecoul = 19.54329377027846 +cycle= 782 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 1.22e-14 |ddm|= 6.11e-15 + CPU time for cycle= 782 11.11 sec, wall time 1.94 sec +diis-norm(errvec)=1.52594e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.543293770278495 +cycle= 783 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 1.38e-14 |ddm|= 5.77e-15 + CPU time for cycle= 783 11.20 sec, wall time 1.86 sec +diis-norm(errvec)=2.03105e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278485 +cycle= 784 E= -54.4011622402521 delta_E= 0 |g|= 2.06e-14 |ddm|= 4.66e-15 + CPU time for cycle= 784 10.94 sec, wall time 1.80 sec +diis-norm(errvec)=1.91358e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.54329377027849 +cycle= 785 E= -54.4011622402521 delta_E= -2.13e-14 |g|= 1.75e-14 |ddm|= 7.55e-15 + CPU time for cycle= 785 10.68 sec, wall time 2.25 sec +diis-norm(errvec)=2.38305e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278485 +cycle= 786 E= -54.4011622402521 delta_E= 2.13e-14 |g|= 1.27e-14 |ddm|= 7.66e-15 + CPU time for cycle= 786 11.13 sec, wall time 1.76 sec +diis-norm(errvec)=2.17381e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094148 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053056 Ecoul = 19.543293770278474 +cycle= 787 E= -54.4011622402521 delta_E= 2.13e-14 |g|= 1.5e-14 |ddm|= 6.77e-15 + CPU time for cycle= 787 10.77 sec, wall time 1.80 sec +diis-norm(errvec)=1.60791e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053057 Ecoul = 19.543293770278485 +cycle= 788 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 1.7e-14 |ddm|= 4.66e-15 + CPU time for cycle= 788 10.93 sec, wall time 2.40 sec +diis-norm(errvec)=3.28836e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278474 +cycle= 789 E= -54.4011622402521 delta_E= -2.13e-14 |g|= 2.24e-14 |ddm|= 6.11e-15 + CPU time for cycle= 789 10.61 sec, wall time 1.69 sec +diis-norm(errvec)=2.78642e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278478 +cycle= 790 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 2.32e-14 |ddm|= 9.21e-15 + CPU time for cycle= 790 10.81 sec, wall time 1.80 sec +diis-norm(errvec)=2.79753e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.543293770278474 +cycle= 791 E= -54.4011622402521 delta_E= -2.13e-14 |g|= 1.82e-14 |ddm|= 5.33e-15 + CPU time for cycle= 791 11.14 sec, wall time 2.81 sec +diis-norm(errvec)=2.34676e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 792 E= -54.4011622402521 delta_E= 2.13e-14 |g|= 2.65e-14 |ddm|= 1.31e-15 + CPU time for cycle= 792 10.76 sec, wall time 1.78 sec +diis-norm(errvec)=4.92403e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053057 Ecoul = 19.543293770278474 +cycle= 793 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 1.02e-14 |ddm|= 1.05e-14 + CPU time for cycle= 793 10.77 sec, wall time 2.32 sec +diis-norm(errvec)=2.59666e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239992 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.543293770278485 +cycle= 794 E= -54.4011622402521 delta_E= -2.13e-14 |g|= 1.72e-14 |ddm|= 5.33e-15 + CPU time for cycle= 794 10.82 sec, wall time 1.79 sec +diis-norm(errvec)=2.40153e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.543293770278485 +cycle= 795 E= -54.4011622402521 delta_E= 0 |g|= 9.72e-15 |ddm|= 1.24e-14 + CPU time for cycle= 795 10.64 sec, wall time 1.79 sec +diis-norm(errvec)=1.26325e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278485 +cycle= 796 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 2.81e-14 |ddm|= 7.55e-15 + CPU time for cycle= 796 10.67 sec, wall time 2.09 sec +diis-norm(errvec)=3.58556e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.54329377027848 +cycle= 797 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 1.64e-14 |ddm|= 7.11e-15 + CPU time for cycle= 797 11.00 sec, wall time 1.83 sec +diis-norm(errvec)=2.86148e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027849 +cycle= 798 E= -54.4011622402521 delta_E= 2.13e-14 |g|= 1.16e-14 |ddm|= 8.22e-15 + CPU time for cycle= 798 10.58 sec, wall time 1.69 sec +diis-norm(errvec)=2.31631e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053057 Ecoul = 19.54329377027848 +cycle= 799 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 2.24e-14 |ddm|= 4.44e-15 + CPU time for cycle= 799 10.95 sec, wall time 2.12 sec +diis-norm(errvec)=2.03373e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.14062899492049 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053057 Ecoul = 19.543293770278478 +cycle= 800 E= -54.4011622402521 delta_E= 0 |g|= 1.52e-14 |ddm|= 3.44e-15 + CPU time for cycle= 800 10.72 sec, wall time 1.78 sec +diis-norm(errvec)=3.22356e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041091 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041091 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.14062899492049 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053056 Ecoul = 19.543293770278474 +cycle= 801 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 6.95e-15 |ddm|= 1.24e-14 + CPU time for cycle= 801 10.52 sec, wall time 1.71 sec +diis-norm(errvec)=1.71574e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278474 +cycle= 802 E= -54.4011622402521 delta_E= -2.84e-14 |g|= 2.21e-14 |ddm|= 3.77e-15 + CPU time for cycle= 802 11.27 sec, wall time 2.61 sec +diis-norm(errvec)=2.26896e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 803 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 2.5e-14 |ddm|= 3.36e-15 + CPU time for cycle= 803 10.98 sec, wall time 1.91 sec +diis-norm(errvec)=3.5121e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094153 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.543293770278485 +cycle= 804 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 1.72e-14 |ddm|= 1.04e-14 + CPU time for cycle= 804 11.15 sec, wall time 1.88 sec +diis-norm(errvec)=3.25705e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 805 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 1.21e-14 |ddm|= 2.44e-15 + CPU time for cycle= 805 10.94 sec, wall time 1.80 sec +diis-norm(errvec)=2.19576e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278492 +cycle= 806 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 1.24e-14 |ddm|= 5.77e-15 + CPU time for cycle= 806 11.06 sec, wall time 2.22 sec +diis-norm(errvec)=3.58231e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278478 +cycle= 807 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 9.27e-15 |ddm|= 4.11e-15 + CPU time for cycle= 807 11.28 sec, wall time 1.87 sec +diis-norm(errvec)=2.29793e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.54329377027849 +cycle= 808 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 1.19e-14 |ddm|= 4.22e-15 + CPU time for cycle= 808 10.59 sec, wall time 1.71 sec +diis-norm(errvec)=3.51217e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278492 +cycle= 809 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 1.96e-14 |ddm|= 3.89e-15 + CPU time for cycle= 809 10.58 sec, wall time 1.86 sec +diis-norm(errvec)=3.1473e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.543293770278495 +cycle= 810 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 1.35e-14 |ddm|= 4.22e-15 + CPU time for cycle= 810 10.84 sec, wall time 1.72 sec +diis-norm(errvec)=2.69721e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 811 E= -54.4011622402521 delta_E= 0 |g|= 2.34e-14 |ddm|= 8.1e-15 + CPU time for cycle= 811 10.92 sec, wall time 2.01 sec +diis-norm(errvec)=3.13164e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.57074123323999 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.543293770278485 +cycle= 812 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 9.09e-15 |ddm|= 6.22e-15 + CPU time for cycle= 812 10.71 sec, wall time 1.79 sec +diis-norm(errvec)=1.31506e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278495 +cycle= 813 E= -54.4011622402521 delta_E= 2.84e-14 |g|= 1.86e-14 |ddm|= 2.01e-15 + CPU time for cycle= 813 10.34 sec, wall time 2.02 sec +diis-norm(errvec)=3.02792e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 814 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 1.3e-14 |ddm|= 1.58e-14 + CPU time for cycle= 814 10.30 sec, wall time 1.78 sec +diis-norm(errvec)=1.94904e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027849 +cycle= 815 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 3.25e-14 |ddm|= 7.77e-15 + CPU time for cycle= 815 10.60 sec, wall time 1.71 sec +diis-norm(errvec)=2.79832e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053056 Ecoul = 19.543293770278474 +cycle= 816 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 8.92e-15 |ddm|= 7.55e-15 + CPU time for cycle= 816 10.81 sec, wall time 2.40 sec +diis-norm(errvec)=2.12403e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.543293770278492 +cycle= 817 E= -54.4011622402521 delta_E= -2.13e-14 |g|= 9.49e-15 |ddm|= 1.78e-15 + CPU time for cycle= 817 11.11 sec, wall time 2.00 sec +diis-norm(errvec)=1.4304e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 818 E= -54.4011622402521 delta_E= 0 |g|= 1.33e-14 |ddm|= 9.33e-15 + CPU time for cycle= 818 10.77 sec, wall time 1.79 sec +diis-norm(errvec)=1.77271e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.54329377027848 +cycle= 819 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 3.01e-14 |ddm|= 3.22e-15 + CPU time for cycle= 819 10.71 sec, wall time 2.32 sec +diis-norm(errvec)=5.71818e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.54329377027849 +cycle= 820 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 1.27e-14 |ddm|= 9.1e-15 + CPU time for cycle= 820 11.34 sec, wall time 1.93 sec +diis-norm(errvec)=2.97221e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.543293770278492 +cycle= 821 E= -54.4011622402521 delta_E= 2.13e-14 |g|= 1.36e-14 |ddm|= 3.11e-15 + CPU time for cycle= 821 10.34 sec, wall time 1.76 sec +diis-norm(errvec)=2.31462e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.57074123323999 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920494 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053064 Ecoul = 19.543293770278492 +cycle= 822 E= -54.4011622402521 delta_E= -4.26e-14 |g|= 1.44e-14 |ddm|= 4.44e-15 + CPU time for cycle= 822 11.36 sec, wall time 2.01 sec +diis-norm(errvec)=2.5091e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278474 +cycle= 823 E= -54.4011622402521 delta_E= 3.55e-14 |g|= 2.79e-14 |ddm|= 3.22e-15 + CPU time for cycle= 823 11.15 sec, wall time 1.92 sec +diis-norm(errvec)=3.84209e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278492 +cycle= 824 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 1.42e-14 |ddm|= 4.44e-15 + CPU time for cycle= 824 11.14 sec, wall time 1.81 sec +diis-norm(errvec)=2.28006e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053063 Ecoul = 19.543293770278492 +cycle= 825 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 1.12e-14 |ddm|= 2.66e-15 + CPU time for cycle= 825 10.83 sec, wall time 1.89 sec +diis-norm(errvec)=1.93397e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.57074123323999 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420089 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 826 E= -54.4011622402521 delta_E= 2.84e-14 |g|= 1.54e-14 |ddm|= 6.66e-15 + CPU time for cycle= 826 10.86 sec, wall time 2.00 sec +diis-norm(errvec)=2.1675e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278467 +cycle= 827 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 1.77e-14 |ddm|= 5.77e-15 + CPU time for cycle= 827 10.32 sec, wall time 1.69 sec +diis-norm(errvec)=2.8324e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053063 Ecoul = 19.543293770278492 +cycle= 828 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 8.07e-15 |ddm|= 1.42e-14 + CPU time for cycle= 828 11.06 sec, wall time 2.31 sec +diis-norm(errvec)=2.49338e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.5432937702785 +cycle= 829 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 1.91e-14 |ddm|= 3.33e-15 + CPU time for cycle= 829 10.52 sec, wall time 1.69 sec +diis-norm(errvec)=3.411e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.543293770278485 +cycle= 830 E= -54.4011622402521 delta_E= 0 |g|= 1.1e-14 |ddm|= 4.22e-15 + CPU time for cycle= 830 11.22 sec, wall time 2.13 sec +diis-norm(errvec)=1.51181e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.54329377027849 +cycle= 831 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 1.97e-14 |ddm|= 7.11e-15 + CPU time for cycle= 831 11.14 sec, wall time 1.93 sec +diis-norm(errvec)=1.61986e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.57074123323999 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278467 +cycle= 832 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 1.67e-14 |ddm|= 8.33e-15 + CPU time for cycle= 832 10.93 sec, wall time 1.76 sec +diis-norm(errvec)=2.95228e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.54329377027849 +cycle= 833 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 2.15e-14 |ddm|= 3.4e-15 + CPU time for cycle= 833 10.44 sec, wall time 1.95 sec +diis-norm(errvec)=2.60483e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278474 +cycle= 834 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 1.59e-14 |ddm|= 1.04e-14 + CPU time for cycle= 834 10.71 sec, wall time 1.74 sec +diis-norm(errvec)=2.08789e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.57074123323999 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.54329377027848 +cycle= 835 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 1.47e-14 |ddm|= 3.33e-15 + CPU time for cycle= 835 11.07 sec, wall time 2.02 sec +diis-norm(errvec)=3.12446e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.57074123323999 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.54329377027848 +cycle= 836 E= -54.4011622402521 delta_E= 0 |g|= 1.04e-14 |ddm|= 6.44e-15 + CPU time for cycle= 836 10.59 sec, wall time 1.78 sec +diis-norm(errvec)=1.34753e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.57074123323999 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.543293770278474 +cycle= 837 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 1.28e-14 |ddm|= 7.55e-15 + CPU time for cycle= 837 10.60 sec, wall time 1.90 sec +diis-norm(errvec)=1.99299e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053057 Ecoul = 19.54329377027847 +cycle= 838 E= -54.4011622402521 delta_E= 2.13e-14 |g|= 1.43e-14 |ddm|= 2e-15 + CPU time for cycle= 838 10.63 sec, wall time 1.83 sec +diis-norm(errvec)=1.68599e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278474 +cycle= 839 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 1.51e-14 |ddm|= 2.66e-15 + CPU time for cycle= 839 11.10 sec, wall time 1.86 sec +diis-norm(errvec)=2.54594e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 840 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 1.67e-14 |ddm|= 7.99e-15 + CPU time for cycle= 840 10.81 sec, wall time 2.02 sec +diis-norm(errvec)=2.93842e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.543293770278495 +cycle= 841 E= -54.4011622402521 delta_E= 0 |g|= 2.61e-14 |ddm|= 4e-15 + CPU time for cycle= 841 11.07 sec, wall time 1.81 sec +diis-norm(errvec)=3.88547e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278474 +cycle= 842 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 1.4e-14 |ddm|= 4.44e-15 + CPU time for cycle= 842 11.25 sec, wall time 2.00 sec +diis-norm(errvec)=2.27207e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278478 +cycle= 843 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 1.99e-14 |ddm|= 3.22e-15 + CPU time for cycle= 843 10.54 sec, wall time 2.18 sec +diis-norm(errvec)=2.29785e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.54329377027848 +cycle= 844 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 1.84e-14 |ddm|= 1.2e-14 + CPU time for cycle= 844 11.16 sec, wall time 2.05 sec +diis-norm(errvec)=3.15973e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278485 +cycle= 845 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 2.37e-14 |ddm|= 8.66e-15 + CPU time for cycle= 845 11.34 sec, wall time 1.89 sec +diis-norm(errvec)=3.89775e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053056 Ecoul = 19.543293770278467 +cycle= 846 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 3.27e-14 |ddm|= 9.44e-15 + CPU time for cycle= 846 11.52 sec, wall time 2.10 sec +diis-norm(errvec)=3.55512e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027847 +cycle= 847 E= -54.4011622402521 delta_E= -2.84e-14 |g|= 2.03e-14 |ddm|= 5.33e-15 + CPU time for cycle= 847 11.42 sec, wall time 2.20 sec +diis-norm(errvec)=2.19017e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.54329377027849 +cycle= 848 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 9.5e-15 |ddm|= 3.11e-15 + CPU time for cycle= 848 11.55 sec, wall time 1.90 sec +diis-norm(errvec)=1.89301e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027849 +cycle= 849 E= -54.4011622402521 delta_E= 2.84e-14 |g|= 1.64e-14 |ddm|= 1.78e-15 + CPU time for cycle= 849 11.43 sec, wall time 2.28 sec +diis-norm(errvec)=1.88221e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278485 +cycle= 850 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 6.9e-15 |ddm|= 1.33e-15 + CPU time for cycle= 850 11.41 sec, wall time 2.09 sec +diis-norm(errvec)=1.88245e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420089 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278495 +cycle= 851 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 1.48e-14 |ddm|= 4.66e-15 + CPU time for cycle= 851 10.63 sec, wall time 1.70 sec +diis-norm(errvec)=1.41496e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278492 +cycle= 852 E= -54.4011622402521 delta_E= 0 |g|= 3.09e-14 |ddm|= 7.55e-15 + CPU time for cycle= 852 10.56 sec, wall time 1.80 sec +diis-norm(errvec)=4.29027e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278478 +cycle= 853 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 1.45e-14 |ddm|= 8.66e-15 + CPU time for cycle= 853 11.35 sec, wall time 2.23 sec +diis-norm(errvec)=2.19599e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420089 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.5432937702785 +cycle= 854 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 1.34e-14 |ddm|= 4.66e-15 + CPU time for cycle= 854 11.34 sec, wall time 1.98 sec +diis-norm(errvec)=1.84202e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.57074123323999 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278495 +cycle= 855 E= -54.4011622402521 delta_E= 0 |g|= 1.78e-14 |ddm|= 4.22e-15 + CPU time for cycle= 855 10.94 sec, wall time 2.05 sec +diis-norm(errvec)=3.75218e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.57074123323999 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.543293770278485 +cycle= 856 E= -54.4011622402521 delta_E= 0 |g|= 9.41e-15 |ddm|= 8.88e-15 + CPU time for cycle= 856 11.06 sec, wall time 1.87 sec +diis-norm(errvec)=1.7523e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.57074123323999 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278478 +cycle= 857 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 1.98e-14 |ddm|= 2.89e-15 + CPU time for cycle= 857 10.68 sec, wall time 1.77 sec +diis-norm(errvec)=1.44761e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.57074123323999 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053057 Ecoul = 19.543293770278478 +cycle= 858 E= -54.4011622402521 delta_E= 4.26e-14 |g|= 1.83e-14 |ddm|= 4.22e-15 + CPU time for cycle= 858 10.96 sec, wall time 2.61 sec +diis-norm(errvec)=2.46579e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278495 +cycle= 859 E= -54.4011622402521 delta_E= -2.84e-14 |g|= 1.03e-14 |ddm|= 5.11e-15 + CPU time for cycle= 859 11.04 sec, wall time 1.79 sec +diis-norm(errvec)=1.46e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027849 +cycle= 860 E= -54.4011622402521 delta_E= 2.13e-14 |g|= 1.22e-14 |ddm|= 3.33e-15 + CPU time for cycle= 860 10.72 sec, wall time 2.02 sec +diis-norm(errvec)=1.88344e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.54329377027849 +cycle= 861 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 1.68e-14 |ddm|= 7.11e-15 + CPU time for cycle= 861 11.24 sec, wall time 2.10 sec +diis-norm(errvec)=1.91009e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.57074123323999 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278492 +cycle= 862 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 1.12e-14 |ddm|= 4.66e-15 + CPU time for cycle= 862 10.59 sec, wall time 1.77 sec +diis-norm(errvec)=1.32301e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.57074123323999 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 863 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 6.03e-15 |ddm|= 4.22e-15 + CPU time for cycle= 863 11.23 sec, wall time 2.22 sec +diis-norm(errvec)=1.47259e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278492 +cycle= 864 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 1.18e-14 |ddm|= 3.33e-15 + CPU time for cycle= 864 10.63 sec, wall time 1.78 sec +diis-norm(errvec)=1.28267e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420089 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053063 Ecoul = 19.543293770278495 +cycle= 865 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 1.71e-14 |ddm|= 2.44e-15 + CPU time for cycle= 865 11.35 sec, wall time 2.33 sec +diis-norm(errvec)=2.00525e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.57074123323999 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.54329377027849 +cycle= 866 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 1.38e-14 |ddm|= 1.04e-14 + CPU time for cycle= 866 11.20 sec, wall time 1.91 sec +diis-norm(errvec)=1.52443e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.57074123323999 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278474 +cycle= 867 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 1.06e-14 |ddm|= 3.11e-15 + CPU time for cycle= 867 10.61 sec, wall time 1.76 sec +diis-norm(errvec)=1.69265e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.57074123323999 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.543293770278485 +cycle= 868 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 1.26e-14 |ddm|= 7.77e-15 + CPU time for cycle= 868 11.25 sec, wall time 2.15 sec +diis-norm(errvec)=1.00278e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.57074123323999 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278478 +cycle= 869 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 1.06e-14 |ddm|= 1.4e-15 + CPU time for cycle= 869 11.03 sec, wall time 1.76 sec +diis-norm(errvec)=1.26988e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.57074123323999 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 870 E= -54.4011622402521 delta_E= 0 |g|= 6.48e-15 |ddm|= 3.55e-15 + CPU time for cycle= 870 11.16 sec, wall time 2.04 sec +diis-norm(errvec)=1.35143e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278474 +cycle= 871 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 1.5e-14 |ddm|= 3.33e-15 + CPU time for cycle= 871 11.01 sec, wall time 1.77 sec +diis-norm(errvec)=3.16128e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278474 +cycle= 872 E= -54.4011622402521 delta_E= 0 |g|= 1.62e-14 |ddm|= 2e-15 + CPU time for cycle= 872 10.93 sec, wall time 1.99 sec +diis-norm(errvec)=2.09583e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053056 Ecoul = 19.543293770278474 +cycle= 873 E= -54.4011622402521 delta_E= 2.84e-14 |g|= 3.24e-14 |ddm|= 4.11e-15 + CPU time for cycle= 873 11.21 sec, wall time 2.00 sec +diis-norm(errvec)=3.15363e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053057 Ecoul = 19.543293770278478 +cycle= 874 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 2.84e-14 |ddm|= 5.33e-15 + CPU time for cycle= 874 10.91 sec, wall time 1.99 sec +diis-norm(errvec)=2.82806e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 875 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 1.22e-14 |ddm|= 1.78e-15 + CPU time for cycle= 875 10.46 sec, wall time 1.72 sec +diis-norm(errvec)=1.3451e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.54329377027849 +cycle= 876 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 2.22e-14 |ddm|= 2e-15 + CPU time for cycle= 876 11.08 sec, wall time 1.87 sec +diis-norm(errvec)=4.09116e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 877 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 1.7e-14 |ddm|= 9.1e-15 + CPU time for cycle= 877 10.99 sec, wall time 2.25 sec +diis-norm(errvec)=2.90108e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278495 +cycle= 878 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 9.76e-15 |ddm|= 4.77e-15 + CPU time for cycle= 878 11.02 sec, wall time 1.89 sec +diis-norm(errvec)=2.0297e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.54329377027849 +cycle= 879 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 1.5e-14 |ddm|= 3.11e-15 + CPU time for cycle= 879 11.22 sec, wall time 1.89 sec +diis-norm(errvec)=2.83722e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.57074123323999 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027847 +cycle= 880 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 1.43e-14 |ddm|= 1.05e-14 + CPU time for cycle= 880 10.96 sec, wall time 1.90 sec +diis-norm(errvec)=2.55036e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.57074123323999 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278474 +cycle= 881 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 1.54e-14 |ddm|= 4e-15 + CPU time for cycle= 881 11.35 sec, wall time 1.99 sec +diis-norm(errvec)=1.38843e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053056 Ecoul = 19.543293770278474 +cycle= 882 E= -54.4011622402521 delta_E= 2.84e-14 |g|= 1.92e-14 |ddm|= 6.66e-15 + CPU time for cycle= 882 11.22 sec, wall time 1.80 sec +diis-norm(errvec)=1.56295e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278478 +cycle= 883 E= -54.4011622402521 delta_E= -2.13e-14 |g|= 1.84e-14 |ddm|= 9.1e-15 + CPU time for cycle= 883 10.84 sec, wall time 2.21 sec +diis-norm(errvec)=2.5081e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.54329377027849 +cycle= 884 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 1.81e-14 |ddm|= 5.44e-15 + CPU time for cycle= 884 10.82 sec, wall time 1.89 sec +diis-norm(errvec)=2.93146e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.54329377027849 +cycle= 885 E= -54.4011622402521 delta_E= 0 |g|= 2.04e-14 |ddm|= 1.18e-14 + CPU time for cycle= 885 10.38 sec, wall time 1.69 sec +diis-norm(errvec)=2.13965e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053063 Ecoul = 19.543293770278503 +cycle= 886 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 1.09e-14 |ddm|= 4e-15 + CPU time for cycle= 886 11.07 sec, wall time 2.23 sec +diis-norm(errvec)=3.31586e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.54329377027849 +cycle= 887 E= -54.4011622402521 delta_E= 0 |g|= 2.63e-14 |ddm|= 7.11e-15 + CPU time for cycle= 887 11.18 sec, wall time 2.17 sec +diis-norm(errvec)=2.95202e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053057 Ecoul = 19.54329377027847 +cycle= 888 E= -54.4011622402521 delta_E= 2.13e-14 |g|= 1.67e-14 |ddm|= 6.44e-15 + CPU time for cycle= 888 11.24 sec, wall time 1.91 sec +diis-norm(errvec)=2.80902e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053056 Ecoul = 19.54329377027847 +cycle= 889 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 1.92e-14 |ddm|= 2.44e-15 + CPU time for cycle= 889 11.40 sec, wall time 1.90 sec +diis-norm(errvec)=2.09825e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278478 +cycle= 890 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 8.53e-15 |ddm|= 2.22e-15 + CPU time for cycle= 890 11.15 sec, wall time 1.99 sec +diis-norm(errvec)=2.62019e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053057 Ecoul = 19.543293770278474 +cycle= 891 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 2.24e-14 |ddm|= 2.89e-15 + CPU time for cycle= 891 10.81 sec, wall time 1.79 sec +diis-norm(errvec)=1.92031e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053056 Ecoul = 19.543293770278467 +cycle= 892 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 2.57e-14 |ddm|= 3.11e-15 + CPU time for cycle= 892 11.16 sec, wall time 2.02 sec +diis-norm(errvec)=2.21574e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094153 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053057 Ecoul = 19.543293770278474 +cycle= 893 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 1.81e-14 |ddm|= 9.33e-15 + CPU time for cycle= 893 10.86 sec, wall time 1.79 sec +diis-norm(errvec)=2.27854e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.54329377027849 +cycle= 894 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 1.32e-14 |ddm|= 3.44e-15 + CPU time for cycle= 894 11.23 sec, wall time 2.58 sec +diis-norm(errvec)=3.68072e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239992 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278467 +cycle= 895 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 1.67e-14 |ddm|= 6.66e-15 + CPU time for cycle= 895 11.16 sec, wall time 1.81 sec +diis-norm(errvec)=2.76327e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239992 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278495 +cycle= 896 E= -54.4011622402521 delta_E= 0 |g|= 1.63e-14 |ddm|= 2.5e-15 + CPU time for cycle= 896 11.00 sec, wall time 2.15 sec +diis-norm(errvec)=3.44441e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239992 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.543293770278485 +cycle= 897 E= -54.4011622402521 delta_E= 0 |g|= 1.82e-14 |ddm|= 3.33e-15 + CPU time for cycle= 897 11.33 sec, wall time 1.85 sec +diis-norm(errvec)=2.01357e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239992 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094153 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278485 +cycle= 898 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 1.14e-14 |ddm|= 6.55e-15 + CPU time for cycle= 898 11.36 sec, wall time 2.03 sec +diis-norm(errvec)=2.88923e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278474 +cycle= 899 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 1.88e-14 |ddm|= 3.02e-15 + CPU time for cycle= 899 10.97 sec, wall time 1.80 sec +diis-norm(errvec)=3.47458e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.543293770278485 +cycle= 900 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 1.55e-14 |ddm|= 3.33e-15 + CPU time for cycle= 900 10.67 sec, wall time 1.77 sec +diis-norm(errvec)=2.23162e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920494 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278485 +cycle= 901 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 1.81e-14 |ddm|= 5.11e-15 + CPU time for cycle= 901 11.28 sec, wall time 2.31 sec +diis-norm(errvec)=2.9525e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.54329377027849 +cycle= 902 E= -54.4011622402521 delta_E= 2.13e-14 |g|= 1.66e-14 |ddm|= 9.99e-15 + CPU time for cycle= 902 10.29 sec, wall time 1.68 sec +diis-norm(errvec)=2.85312e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.543293770278485 +cycle= 903 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 1.75e-14 |ddm|= 6.88e-15 + CPU time for cycle= 903 10.58 sec, wall time 1.71 sec +diis-norm(errvec)=2.07157e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278478 +cycle= 904 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 2.25e-14 |ddm|= 1.29e-14 + CPU time for cycle= 904 10.94 sec, wall time 2.40 sec +diis-norm(errvec)=2.76822e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 905 E= -54.4011622402521 delta_E= 0 |g|= 1.52e-14 |ddm|= 3.55e-15 + CPU time for cycle= 905 10.47 sec, wall time 1.69 sec +diis-norm(errvec)=2.87558e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 906 E= -54.4011622402521 delta_E= 0 |g|= 2.34e-14 |ddm|= 3.77e-15 + CPU time for cycle= 906 10.96 sec, wall time 2.42 sec +diis-norm(errvec)=2.66847e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053057 Ecoul = 19.543293770278467 +cycle= 907 E= -54.4011622402521 delta_E= 0 |g|= 9.68e-15 |ddm|= 3.44e-15 + CPU time for cycle= 907 10.79 sec, wall time 1.78 sec +diis-norm(errvec)=1.59439e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.54329377027849 +cycle= 908 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 1.05e-14 |ddm|= 7.11e-15 + CPU time for cycle= 908 10.82 sec, wall time 2.12 sec +diis-norm(errvec)=2.00082e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278492 +cycle= 909 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 1.36e-14 |ddm|= 4.88e-15 + CPU time for cycle= 909 10.92 sec, wall time 2.03 sec +diis-norm(errvec)=2.29798e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239992 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 910 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 1.23e-14 |ddm|= 1.04e-14 + CPU time for cycle= 910 11.30 sec, wall time 1.86 sec +diis-norm(errvec)=2.4597e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239992 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278485 +cycle= 911 E= -54.4011622402521 delta_E= 0 |g|= 9.14e-15 |ddm|= 5.33e-15 + CPU time for cycle= 911 10.62 sec, wall time 2.11 sec +diis-norm(errvec)=1.81735e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239992 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278485 +cycle= 912 E= -54.4011622402521 delta_E= 0 |g|= 1.71e-14 |ddm|= 5.77e-15 + CPU time for cycle= 912 10.50 sec, wall time 1.70 sec +diis-norm(errvec)=2.10678e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239992 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278495 +cycle= 913 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 2.02e-14 |ddm|= 4.88e-15 + CPU time for cycle= 913 10.88 sec, wall time 2.32 sec +diis-norm(errvec)=1.98115e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239992 LUMO (Ag) = 0.120646372041091 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041091 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420089 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278495 +cycle= 914 E= -54.4011622402521 delta_E= 0 |g|= 2.52e-14 |ddm|= 2.66e-15 + CPU time for cycle= 914 11.03 sec, wall time 1.79 sec +diis-norm(errvec)=2.62197e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027849 +cycle= 915 E= -54.4011622402521 delta_E= 2.13e-14 |g|= 1.23e-14 |ddm|= 7.99e-15 + CPU time for cycle= 915 10.85 sec, wall time 2.31 sec +diis-norm(errvec)=2.20741e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 916 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 1.77e-14 |ddm|= 1.47e-14 + CPU time for cycle= 916 10.83 sec, wall time 1.78 sec +diis-norm(errvec)=3.09371e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027847 +cycle= 917 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 1.26e-14 |ddm|= 7.55e-15 + CPU time for cycle= 917 10.86 sec, wall time 2.34 sec +diis-norm(errvec)=1.61351e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053063 Ecoul = 19.543293770278495 +cycle= 918 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 1.83e-14 |ddm|= 1.12e-14 + CPU time for cycle= 918 10.99 sec, wall time 1.77 sec +diis-norm(errvec)=1.993e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.54329377027849 +cycle= 919 E= -54.4011622402521 delta_E= 2.13e-14 |g|= 1.12e-14 |ddm|= 4.22e-15 + CPU time for cycle= 919 11.15 sec, wall time 2.20 sec +diis-norm(errvec)=2.10873e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.54329377027848 +cycle= 920 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 1.74e-14 |ddm|= 6.88e-15 + CPU time for cycle= 920 10.42 sec, wall time 1.70 sec +diis-norm(errvec)=2.50379e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278503 +cycle= 921 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 1.34e-14 |ddm|= 1.11e-14 + CPU time for cycle= 921 10.88 sec, wall time 2.01 sec +diis-norm(errvec)=1.97091e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.543293770278485 +cycle= 922 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 1.97e-14 |ddm|= 3.11e-15 + CPU time for cycle= 922 10.71 sec, wall time 1.77 sec +diis-norm(errvec)=3.05986e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278485 +cycle= 923 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 1.28e-14 |ddm|= 2.66e-15 + CPU time for cycle= 923 10.73 sec, wall time 1.92 sec +diis-norm(errvec)=1.56395e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278474 +cycle= 924 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 1.92e-14 |ddm|= 1.24e-14 + CPU time for cycle= 924 10.89 sec, wall time 2.19 sec +diis-norm(errvec)=2.84733e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027849 +cycle= 925 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 1.18e-14 |ddm|= 3.22e-15 + CPU time for cycle= 925 10.60 sec, wall time 1.71 sec +diis-norm(errvec)=2.64781e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.57074123323999 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.54329377027849 +cycle= 926 E= -54.4011622402521 delta_E= -2.84e-14 |g|= 9.44e-15 |ddm|= 2.66e-15 + CPU time for cycle= 926 11.43 sec, wall time 2.20 sec +diis-norm(errvec)=2.06293e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 927 E= -54.4011622402521 delta_E= 2.13e-14 |g|= 1.45e-14 |ddm|= 6.66e-15 + CPU time for cycle= 927 10.93 sec, wall time 2.20 sec +diis-norm(errvec)=1.25593e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278495 +cycle= 928 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 2.02e-14 |ddm|= 4e-15 + CPU time for cycle= 928 10.78 sec, wall time 2.00 sec +diis-norm(errvec)=2.32596e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 929 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 1.67e-14 |ddm|= 2.89e-15 + CPU time for cycle= 929 11.21 sec, wall time 1.91 sec +diis-norm(errvec)=1.85639e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053063 Ecoul = 19.543293770278503 +cycle= 930 E= -54.4011622402521 delta_E= -2.13e-14 |g|= 1.35e-14 |ddm|= 6.88e-15 + CPU time for cycle= 930 10.68 sec, wall time 1.76 sec +diis-norm(errvec)=1.46628e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278492 +cycle= 931 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 1.37e-14 |ddm|= 7.77e-15 + CPU time for cycle= 931 11.02 sec, wall time 2.23 sec +diis-norm(errvec)=1.72628e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.54329377027849 +cycle= 932 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 1.37e-14 |ddm|= 4.66e-15 + CPU time for cycle= 932 10.59 sec, wall time 1.77 sec +diis-norm(errvec)=3.60727e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.57074123323999 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053057 Ecoul = 19.54329377027848 +cycle= 933 E= -54.4011622402521 delta_E= 3.55e-14 |g|= 1.28e-14 |ddm|= 3.55e-15 + CPU time for cycle= 933 11.48 sec, wall time 2.24 sec +diis-norm(errvec)=2.24104e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.57074123323999 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.543293770278485 +cycle= 934 E= -54.4011622402521 delta_E= -2.84e-14 |g|= 8.97e-15 |ddm|= 5.33e-15 + CPU time for cycle= 934 10.97 sec, wall time 1.86 sec +diis-norm(errvec)=1.73993e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.57074123323999 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.54329377027849 +cycle= 935 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 1.28e-14 |ddm|= 4.22e-15 + CPU time for cycle= 935 11.56 sec, wall time 2.32 sec +diis-norm(errvec)=2.57167e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.57074123323999 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094148 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053063 Ecoul = 19.54329377027851 +cycle= 936 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 1.38e-14 |ddm|= 4e-15 + CPU time for cycle= 936 11.03 sec, wall time 1.79 sec +diis-norm(errvec)=2.27504e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.57074123323999 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.543293770278485 +cycle= 937 E= -54.4011622402521 delta_E= 0 |g|= 1.06e-14 |ddm|= 8.66e-15 + CPU time for cycle= 937 11.01 sec, wall time 1.89 sec +diis-norm(errvec)=1.91023e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.57074123323999 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053056 Ecoul = 19.543293770278467 +cycle= 938 E= -54.4011622402521 delta_E= 2.84e-14 |g|= 2.34e-14 |ddm|= 7.55e-15 + CPU time for cycle= 938 11.17 sec, wall time 1.81 sec +diis-norm(errvec)=3.23123e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094148 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278485 +cycle= 939 E= -54.4011622402521 delta_E= -4.26e-14 |g|= 1.2e-14 |ddm|= 1.78e-15 + CPU time for cycle= 939 11.07 sec, wall time 1.89 sec +diis-norm(errvec)=1.46403e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.543293770278492 +cycle= 940 E= -54.4011622402521 delta_E= 2.84e-14 |g|= 1.22e-14 |ddm|= 4.66e-15 + CPU time for cycle= 940 11.51 sec, wall time 3.22 sec +diis-norm(errvec)=2.36039e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.54329377027849 +cycle= 941 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 1.71e-14 |ddm|= 2.66e-15 + CPU time for cycle= 941 11.32 sec, wall time 1.80 sec +diis-norm(errvec)=3.07773e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053057 Ecoul = 19.543293770278474 +cycle= 942 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 1.37e-14 |ddm|= 4.22e-15 + CPU time for cycle= 942 10.55 sec, wall time 1.79 sec +diis-norm(errvec)=2.86237e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920494 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027849 +cycle= 943 E= -54.4011622402521 delta_E= 0 |g|= 1.75e-14 |ddm|= 6.22e-15 + CPU time for cycle= 943 11.00 sec, wall time 1.82 sec +diis-norm(errvec)=2.15079e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 944 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 1.39e-14 |ddm|= 5.11e-15 + CPU time for cycle= 944 11.50 sec, wall time 2.63 sec +diis-norm(errvec)=2.2532e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920494 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053057 Ecoul = 19.54329377027848 +cycle= 945 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 1.95e-14 |ddm|= 6.55e-15 + CPU time for cycle= 945 11.50 sec, wall time 1.89 sec +diis-norm(errvec)=3.64609e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278485 +cycle= 946 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 9.49e-15 |ddm|= 7.77e-15 + CPU time for cycle= 946 11.51 sec, wall time 2.08 sec +diis-norm(errvec)=1.44611e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278495 +cycle= 947 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 2.68e-14 |ddm|= 1.33e-15 + CPU time for cycle= 947 11.04 sec, wall time 1.81 sec +diis-norm(errvec)=3.5874e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278485 +cycle= 948 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 1.53e-14 |ddm|= 4e-15 + CPU time for cycle= 948 10.56 sec, wall time 1.79 sec +diis-norm(errvec)=2.07921e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278485 +cycle= 949 E= -54.4011622402521 delta_E= 0 |g|= 1.6e-14 |ddm|= 2e-15 + CPU time for cycle= 949 11.24 sec, wall time 2.01 sec +diis-norm(errvec)=2.54249e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278485 +cycle= 950 E= -54.4011622402521 delta_E= 0 |g|= 1.01e-14 |ddm|= 3e-15 + CPU time for cycle= 950 11.05 sec, wall time 1.99 sec +diis-norm(errvec)=1.83646e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 951 E= -54.4011622402521 delta_E= 0 |g|= 9.22e-15 |ddm|= 7.88e-15 + CPU time for cycle= 951 11.59 sec, wall time 1.92 sec +diis-norm(errvec)=2.23841e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053057 Ecoul = 19.543293770278478 +cycle= 952 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 1.21e-14 |ddm|= 4.22e-15 + CPU time for cycle= 952 11.29 sec, wall time 2.15 sec +diis-norm(errvec)=9.04362e-15 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278495 +cycle= 953 E= -54.4011622402521 delta_E= -2.84e-14 |g|= 1.48e-14 |ddm|= 3.22e-15 + CPU time for cycle= 953 11.46 sec, wall time 2.05 sec +diis-norm(errvec)=1.37333e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278478 +cycle= 954 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 1.71e-14 |ddm|= 9.33e-15 + CPU time for cycle= 954 11.52 sec, wall time 2.11 sec +diis-norm(errvec)=2.70761e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278474 +cycle= 955 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 1.85e-14 |ddm|= 7.11e-15 + CPU time for cycle= 955 11.30 sec, wall time 2.07 sec +diis-norm(errvec)=1.5636e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.54329377027849 +cycle= 956 E= -54.4011622402521 delta_E= 0 |g|= 7.89e-15 |ddm|= 8.55e-15 + CPU time for cycle= 956 10.90 sec, wall time 1.81 sec +diis-norm(errvec)=1.07943e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278474 +cycle= 957 E= -54.4011622402521 delta_E= 0 |g|= 2.22e-14 |ddm|= 5.55e-15 + CPU time for cycle= 957 11.16 sec, wall time 2.01 sec +diis-norm(errvec)=3.83499e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278495 +cycle= 958 E= -54.4011622402521 delta_E= 2.13e-14 |g|= 1.28e-14 |ddm|= 4e-15 + CPU time for cycle= 958 10.72 sec, wall time 2.00 sec +diis-norm(errvec)=1.649e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278485 +cycle= 959 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 1.06e-14 |ddm|= 4.88e-15 + CPU time for cycle= 959 10.99 sec, wall time 1.90 sec +diis-norm(errvec)=1.93936e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278485 +cycle= 960 E= -54.4011622402521 delta_E= -2.84e-14 |g|= 9.16e-15 |ddm|= 3.44e-15 + CPU time for cycle= 960 10.82 sec, wall time 1.98 sec +diis-norm(errvec)=1.13117e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.543293770278485 +cycle= 961 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 1.26e-14 |ddm|= 1.04e-14 + CPU time for cycle= 961 11.40 sec, wall time 1.91 sec +diis-norm(errvec)=1.45078e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041095 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041095 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278485 +cycle= 962 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 1.44e-14 |ddm|= 1.33e-15 + CPU time for cycle= 962 11.03 sec, wall time 1.91 sec +diis-norm(errvec)=2.04887e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053057 Ecoul = 19.543293770278478 +cycle= 963 E= -54.4011622402521 delta_E= 4.26e-14 |g|= 1.01e-14 |ddm|= 4.66e-15 + CPU time for cycle= 963 10.54 sec, wall time 1.70 sec +diis-norm(errvec)=2.10382e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053064 Ecoul = 19.5432937702785 +cycle= 964 E= -54.4011622402521 delta_E= -5.68e-14 |g|= 1.58e-14 |ddm|= 4.88e-15 + CPU time for cycle= 964 10.85 sec, wall time 2.00 sec +diis-norm(errvec)=1.66645e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420089 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.54329377027849 +cycle= 965 E= -54.4011622402521 delta_E= 3.55e-14 |g|= 1.3e-14 |ddm|= 1.11e-14 + CPU time for cycle= 965 10.94 sec, wall time 1.81 sec +diis-norm(errvec)=2.22348e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278492 +cycle= 966 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 8.14e-15 |ddm|= 6.22e-15 + CPU time for cycle= 966 10.92 sec, wall time 2.14 sec +diis-norm(errvec)=1.82858e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278492 +cycle= 967 E= -54.4011622402521 delta_E= 2.84e-14 |g|= 1.02e-14 |ddm|= 3.89e-15 + CPU time for cycle= 967 10.60 sec, wall time 1.75 sec +diis-norm(errvec)=2.00513e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.54329377027848 +cycle= 968 E= -54.4011622402521 delta_E= -4.26e-14 |g|= 1.53e-14 |ddm|= 3.77e-15 + CPU time for cycle= 968 11.19 sec, wall time 1.90 sec +diis-norm(errvec)=1.68017e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.54329377027849 +cycle= 969 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 8.92e-15 |ddm|= 2.89e-15 + CPU time for cycle= 969 11.37 sec, wall time 2.14 sec +diis-norm(errvec)=2.23841e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.57074123323999 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420089 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278485 +cycle= 970 E= -54.4011622402521 delta_E= 2.13e-14 |g|= 1.48e-14 |ddm|= 1.24e-14 + CPU time for cycle= 970 11.36 sec, wall time 1.86 sec +diis-norm(errvec)=1.69703e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027849 +cycle= 971 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 2.09e-14 |ddm|= 6.55e-15 + CPU time for cycle= 971 11.10 sec, wall time 1.90 sec +diis-norm(errvec)=2.42432e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.57074123323999 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.543293770278474 +cycle= 972 E= -54.4011622402521 delta_E= -2.84e-14 |g|= 1.59e-14 |ddm|= 3.77e-15 + CPU time for cycle= 972 11.07 sec, wall time 1.88 sec +diis-norm(errvec)=2.2754e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.57074123323999 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.543293770278485 +cycle= 973 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 1.58e-14 |ddm|= 5.33e-15 + CPU time for cycle= 973 10.75 sec, wall time 1.71 sec +diis-norm(errvec)=2.98061e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.57074123323999 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278474 +cycle= 974 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 8.06e-15 |ddm|= 9.99e-15 + CPU time for cycle= 974 11.32 sec, wall time 2.11 sec +diis-norm(errvec)=1.96741e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.57074123323999 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.54329377027849 +cycle= 975 E= -54.4011622402521 delta_E= 0 |g|= 8.07e-15 |ddm|= 3.66e-15 + CPU time for cycle= 975 11.21 sec, wall time 2.34 sec +diis-norm(errvec)=1.99374e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.57074123323999 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.54329377027848 +cycle= 976 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 1.79e-14 |ddm|= 2.89e-15 + CPU time for cycle= 976 11.00 sec, wall time 1.84 sec +diis-norm(errvec)=3.02243e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278478 +cycle= 977 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 1.91e-14 |ddm|= 2.45e-15 + CPU time for cycle= 977 11.31 sec, wall time 1.95 sec +diis-norm(errvec)=1.59727e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.54329377027849 +cycle= 978 E= -54.4011622402521 delta_E= -2.13e-14 |g|= 2.14e-14 |ddm|= 3.61e-15 + CPU time for cycle= 978 11.23 sec, wall time 1.97 sec +diis-norm(errvec)=3.54029e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278474 +cycle= 979 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 1.26e-14 |ddm|= 4.88e-15 + CPU time for cycle= 979 11.12 sec, wall time 2.10 sec +diis-norm(errvec)=1.54954e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 980 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 1.47e-14 |ddm|= 5.11e-15 + CPU time for cycle= 980 10.98 sec, wall time 1.79 sec +diis-norm(errvec)=2.69213e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053057 Ecoul = 19.543293770278474 +cycle= 981 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 1.41e-14 |ddm|= 7.11e-15 + CPU time for cycle= 981 11.42 sec, wall time 3.91 sec +diis-norm(errvec)=2.65775e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278478 +cycle= 982 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 3.45e-14 |ddm|= 6.22e-15 + CPU time for cycle= 982 11.16 sec, wall time 1.80 sec +diis-norm(errvec)=2.98464e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278485 +cycle= 983 E= -54.4011622402521 delta_E= -2.84e-14 |g|= 1.21e-14 |ddm|= 9.99e-15 + CPU time for cycle= 983 11.40 sec, wall time 2.22 sec +diis-norm(errvec)=1.73873e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278478 +cycle= 984 E= -54.4011622402521 delta_E= 0 |g|= 2.13e-14 |ddm|= 3.66e-15 + CPU time for cycle= 984 11.01 sec, wall time 2.29 sec +diis-norm(errvec)=4.45399e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278478 +cycle= 985 E= -54.4011622402521 delta_E= 2.84e-14 |g|= 1.2e-14 |ddm|= 3.66e-15 + CPU time for cycle= 985 11.51 sec, wall time 2.13 sec +diis-norm(errvec)=1.59119e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 986 E= -54.4011622402521 delta_E= 0 |g|= 8.1e-15 |ddm|= 3.33e-15 + CPU time for cycle= 986 11.38 sec, wall time 1.86 sec +diis-norm(errvec)=2.56644e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278474 +cycle= 987 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 1.92e-14 |ddm|= 4.88e-15 + CPU time for cycle= 987 11.20 sec, wall time 2.31 sec +diis-norm(errvec)=2.77944e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.543293770278485 +cycle= 988 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 6.58e-15 |ddm|= 3.22e-15 + CPU time for cycle= 988 10.65 sec, wall time 1.78 sec +diis-norm(errvec)=1.14423e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 989 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 2.22e-14 |ddm|= 2.66e-15 + CPU time for cycle= 989 10.86 sec, wall time 2.03 sec +diis-norm(errvec)=2.06911e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.54329377027849 +cycle= 990 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 9.59e-15 |ddm|= 5.33e-15 + CPU time for cycle= 990 10.77 sec, wall time 1.91 sec +diis-norm(errvec)=2.97994e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053057 Ecoul = 19.54329377027848 +cycle= 991 E= -54.4011622402521 delta_E= 2.13e-14 |g|= 9.16e-15 |ddm|= 2e-15 + CPU time for cycle= 991 11.08 sec, wall time 2.10 sec +diis-norm(errvec)=2.4595e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.54329377027848 +cycle= 992 E= -54.4011622402521 delta_E= -4.26e-14 |g|= 8.24e-15 |ddm|= 5.77e-15 + CPU time for cycle= 992 10.80 sec, wall time 1.68 sec +diis-norm(errvec)=1.01417e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278485 +cycle= 993 E= -54.4011622402521 delta_E= 2.84e-14 |g|= 1.08e-14 |ddm|= 5.77e-15 + CPU time for cycle= 993 11.01 sec, wall time 2.41 sec +diis-norm(errvec)=2.17219e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053057 Ecoul = 19.543293770278474 +cycle= 994 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 1.39e-14 |ddm|= 5.33e-15 + CPU time for cycle= 994 11.19 sec, wall time 2.10 sec +diis-norm(errvec)=1.52108e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053057 Ecoul = 19.543293770278478 +cycle= 995 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 1.5e-14 |ddm|= 2.22e-15 + CPU time for cycle= 995 11.51 sec, wall time 1.89 sec +diis-norm(errvec)=1.93786e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.54329377027849 +cycle= 996 E= -54.4011622402521 delta_E= -2.13e-14 |g|= 1.05e-14 |ddm|= 1.75e-14 + CPU time for cycle= 996 11.48 sec, wall time 2.11 sec +diis-norm(errvec)=3.12024e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053057 Ecoul = 19.543293770278478 +cycle= 997 E= -54.4011622402521 delta_E= 2.13e-14 |g|= 1.93e-14 |ddm|= 3.77e-15 + CPU time for cycle= 997 10.86 sec, wall time 1.77 sec +diis-norm(errvec)=3.00985e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278485 +cycle= 998 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 7.61e-15 |ddm|= 7.77e-15 + CPU time for cycle= 998 11.38 sec, wall time 2.03 sec +diis-norm(errvec)=2.42083e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053056 Ecoul = 19.543293770278474 +cycle= 999 E= -54.4011622402521 delta_E= 2.13e-14 |g|= 9.85e-15 |ddm|= 7.11e-15 + CPU time for cycle= 999 11.00 sec, wall time 1.99 sec +diis-norm(errvec)=2.68441e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.54329377027849 +cycle= 1000 E= -54.4011622402521 delta_E= -2.84e-14 |g|= 2.17e-14 |ddm|= 4.44e-15 + CPU time for cycle= 1000 10.77 sec, wall time 1.78 sec +diis-norm(errvec)=2.91303e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239992 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278474 +cycle= 1001 E= -54.4011622402521 delta_E= 0 |g|= 1.56e-14 |ddm|= 8.22e-15 + CPU time for cycle= 1001 11.00 sec, wall time 1.81 sec +diis-norm(errvec)=2.71003e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239992 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053057 Ecoul = 19.543293770278478 +cycle= 1002 E= -54.4011622402521 delta_E= 2.13e-14 |g|= 1.27e-14 |ddm|= 5.88e-15 + CPU time for cycle= 1002 10.66 sec, wall time 1.79 sec +diis-norm(errvec)=1.78207e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.543293770278495 +cycle= 1003 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 1.85e-14 |ddm|= 8.22e-15 + CPU time for cycle= 1003 10.15 sec, wall time 1.70 sec +diis-norm(errvec)=2.52812e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 1004 E= -54.4011622402521 delta_E= 0 |g|= 2.12e-14 |ddm|= 5.33e-15 + CPU time for cycle= 1004 10.84 sec, wall time 1.80 sec +diis-norm(errvec)=2.81903e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278495 +cycle= 1005 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 1.04e-14 |ddm|= 9.66e-15 + CPU time for cycle= 1005 11.03 sec, wall time 1.81 sec +diis-norm(errvec)=1.38999e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278485 +cycle= 1006 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 1.02e-14 |ddm|= 3.89e-15 + CPU time for cycle= 1006 11.21 sec, wall time 2.52 sec +diis-norm(errvec)=9.07048e-15 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278492 +cycle= 1007 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 9.71e-15 |ddm|= 2.66e-15 + CPU time for cycle= 1007 10.77 sec, wall time 2.01 sec +diis-norm(errvec)=1.4136e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.57074123323999 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.54329377027849 +cycle= 1008 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 1.63e-14 |ddm|= 1.76e-15 + CPU time for cycle= 1008 11.39 sec, wall time 1.89 sec +diis-norm(errvec)=1.51824e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.57074123323999 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.54329377027849 +cycle= 1009 E= -54.4011622402521 delta_E= 0 |g|= 1.42e-14 |ddm|= 2.68e-15 + CPU time for cycle= 1009 10.97 sec, wall time 1.88 sec +diis-norm(errvec)=2.03624e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.57074123323999 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420089 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.54329377027848 +cycle= 1010 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 6.81e-15 |ddm|= 3.77e-15 + CPU time for cycle= 1010 10.88 sec, wall time 1.81 sec +diis-norm(errvec)=1.44254e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.57074123323999 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053057 Ecoul = 19.543293770278478 +cycle= 1011 E= -54.4011622402521 delta_E= 2.84e-14 |g|= 1.97e-14 |ddm|= 6.33e-15 + CPU time for cycle= 1011 11.37 sec, wall time 2.21 sec +diis-norm(errvec)=1.96674e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.57074123323999 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.543293770278485 +cycle= 1012 E= -54.4011622402521 delta_E= -2.84e-14 |g|= 1.21e-14 |ddm|= 5.55e-15 + CPU time for cycle= 1012 11.55 sec, wall time 1.94 sec +diis-norm(errvec)=1.91419e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.57074123323999 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.54329377027849 +cycle= 1013 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 1.48e-14 |ddm|= 6.66e-15 + CPU time for cycle= 1013 11.50 sec, wall time 1.99 sec +diis-norm(errvec)=2.11209e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.57074123323999 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053057 Ecoul = 19.543293770278463 +cycle= 1014 E= -54.4011622402521 delta_E= 2.13e-14 |g|= 1.81e-14 |ddm|= 5.55e-15 + CPU time for cycle= 1014 11.36 sec, wall time 1.79 sec +diis-norm(errvec)=1.91766e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.57074123323999 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.54329377027848 +cycle= 1015 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 1.12e-14 |ddm|= 4.66e-15 + CPU time for cycle= 1015 11.68 sec, wall time 2.10 sec +diis-norm(errvec)=1.31984e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053056 Ecoul = 19.54329377027847 +cycle= 1016 E= -54.4011622402521 delta_E= 2.84e-14 |g|= 1.77e-14 |ddm|= 3.22e-15 + CPU time for cycle= 1016 11.09 sec, wall time 1.77 sec +diis-norm(errvec)=1.62518e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053057 Ecoul = 19.543293770278478 +cycle= 1017 E= -54.4011622402521 delta_E= 0 |g|= 2.29e-14 |ddm|= 5.77e-15 + CPU time for cycle= 1017 11.36 sec, wall time 2.01 sec +diis-norm(errvec)=5.15007e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278474 +cycle= 1018 E= -54.4011622402521 delta_E= -2.13e-14 |g|= 1.17e-14 |ddm|= 2.89e-15 + CPU time for cycle= 1018 10.44 sec, wall time 1.70 sec +diis-norm(errvec)=2.57263e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053056 Ecoul = 19.543293770278467 +cycle= 1019 E= -54.4011622402521 delta_E= 2.13e-14 |g|= 1.91e-14 |ddm|= 6.55e-15 + CPU time for cycle= 1019 11.36 sec, wall time 2.01 sec +diis-norm(errvec)=2.77491e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 1020 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 1.35e-14 |ddm|= 8.77e-15 + CPU time for cycle= 1020 10.34 sec, wall time 1.69 sec +diis-norm(errvec)=2.21425e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239992 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278492 +cycle= 1021 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 1.84e-14 |ddm|= 7.99e-15 + CPU time for cycle= 1021 11.12 sec, wall time 2.19 sec +diis-norm(errvec)=3.10394e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239992 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.54329377027848 +cycle= 1022 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 2.57e-14 |ddm|= 3.56e-15 + CPU time for cycle= 1022 11.06 sec, wall time 1.90 sec +diis-norm(errvec)=2.73241e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239992 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.54329377027849 +cycle= 1023 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 1.62e-14 |ddm|= 7.11e-15 + CPU time for cycle= 1023 11.46 sec, wall time 2.01 sec +diis-norm(errvec)=1.47192e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239992 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.543293770278485 +cycle= 1024 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 1.59e-14 |ddm|= 1.78e-15 + CPU time for cycle= 1024 11.58 sec, wall time 1.92 sec +diis-norm(errvec)=1.68364e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.54329377027848 +cycle= 1025 E= -54.4011622402521 delta_E= 0 |g|= 1.52e-14 |ddm|= 5.33e-15 + CPU time for cycle= 1025 11.51 sec, wall time 1.98 sec +diis-norm(errvec)=2.84961e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027849 +cycle= 1026 E= -54.4011622402521 delta_E= 2.13e-14 |g|= 1.12e-14 |ddm|= 2.66e-15 + CPU time for cycle= 1026 11.54 sec, wall time 1.92 sec +diis-norm(errvec)=1.09758e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 1027 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 2.19e-14 |ddm|= 4.66e-15 + CPU time for cycle= 1027 11.57 sec, wall time 1.90 sec +diis-norm(errvec)=2.51448e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920494 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278495 +cycle= 1028 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 9.58e-15 |ddm|= 1.38e-14 + CPU time for cycle= 1028 11.04 sec, wall time 1.93 sec +diis-norm(errvec)=1.33801e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.57074123323999 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.5432937702785 +cycle= 1029 E= -54.4011622402521 delta_E= 0 |g|= 1.43e-14 |ddm|= 5.11e-15 + CPU time for cycle= 1029 11.32 sec, wall time 1.89 sec +diis-norm(errvec)=1.76578e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.57074123323999 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278492 +cycle= 1030 E= -54.4011622402521 delta_E= 0 |g|= 6.67e-15 |ddm|= 5.66e-15 + CPU time for cycle= 1030 11.46 sec, wall time 1.88 sec +diis-norm(errvec)=1.46273e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.57074123323999 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027849 +cycle= 1031 E= -54.4011622402521 delta_E= 2.13e-14 |g|= 1.6e-14 |ddm|= 1.04e-14 + CPU time for cycle= 1031 11.40 sec, wall time 1.88 sec +diis-norm(errvec)=2.43922e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053057 Ecoul = 19.54329377027848 +cycle= 1032 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 9.85e-15 |ddm|= 2e-15 + CPU time for cycle= 1032 11.26 sec, wall time 1.90 sec +diis-norm(errvec)=1.18392e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094148 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053063 Ecoul = 19.543293770278503 +cycle= 1033 E= -54.4011622402521 delta_E= -3.55e-14 |g|= 1.65e-14 |ddm|= 3.11e-15 + CPU time for cycle= 1033 11.29 sec, wall time 1.92 sec +diis-norm(errvec)=2.3513e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053057 Ecoul = 19.543293770278474 +cycle= 1034 E= -54.4011622402521 delta_E= 2.84e-14 |g|= 2.13e-14 |ddm|= 7.33e-15 + CPU time for cycle= 1034 11.38 sec, wall time 1.91 sec +diis-norm(errvec)=2.4372e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.57074123323999 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027849 +cycle= 1035 E= -54.4011622402521 delta_E= 0 |g|= 1.73e-14 |ddm|= 8.88e-15 + CPU time for cycle= 1035 11.42 sec, wall time 1.87 sec +diis-norm(errvec)=1.59519e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.57074123323999 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278495 +cycle= 1036 E= -54.4011622402521 delta_E= -2.13e-14 |g|= 6.87e-15 |ddm|= 1.09e-14 + CPU time for cycle= 1036 11.42 sec, wall time 1.93 sec +diis-norm(errvec)=1.24061e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.57074123323999 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278478 +cycle= 1037 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 1.22e-14 |ddm|= 7.11e-15 + CPU time for cycle= 1037 11.19 sec, wall time 1.87 sec +diis-norm(errvec)=1.47679e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 1038 E= -54.4011622402521 delta_E= 0 |g|= 1.48e-14 |ddm|= 3.33e-15 + CPU time for cycle= 1038 11.41 sec, wall time 1.91 sec +diis-norm(errvec)=1.7532e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 1039 E= -54.4011622402521 delta_E= 0 |g|= 1.44e-14 |ddm|= 7.11e-15 + CPU time for cycle= 1039 11.37 sec, wall time 1.89 sec +diis-norm(errvec)=1.81682e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053056 Ecoul = 19.543293770278467 +cycle= 1040 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 1.42e-14 |ddm|= 2.89e-15 + CPU time for cycle= 1040 10.97 sec, wall time 1.81 sec +diis-norm(errvec)=1.8455e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053057 Ecoul = 19.543293770278474 +cycle= 1041 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 1.15e-14 |ddm|= 6.77e-15 + CPU time for cycle= 1041 11.09 sec, wall time 1.82 sec +diis-norm(errvec)=1.68621e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239993 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278492 +cycle= 1042 E= -54.4011622402521 delta_E= -2.13e-14 |g|= 2.22e-14 |ddm|= 1.09e-14 + CPU time for cycle= 1042 11.12 sec, wall time 1.88 sec +diis-norm(errvec)=2.45566e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278495 +cycle= 1043 E= -54.4011622402521 delta_E= 0 |g|= 1.92e-14 |ddm|= 8.22e-15 + CPU time for cycle= 1043 11.15 sec, wall time 1.92 sec +diis-norm(errvec)=2.80813e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278485 +cycle= 1044 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 1.85e-14 |ddm|= 1.42e-14 + CPU time for cycle= 1044 11.41 sec, wall time 1.89 sec +diis-norm(errvec)=1.87187e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 1045 E= -54.4011622402521 delta_E= 0 |g|= 1.97e-14 |ddm|= 9.99e-15 + CPU time for cycle= 1045 11.59 sec, wall time 2.02 sec +diis-norm(errvec)=2.68558e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.54329377027848 +cycle= 1046 E= -54.4011622402521 delta_E= -2.84e-14 |g|= 2.08e-14 |ddm|= 1.09e-14 + CPU time for cycle= 1046 11.44 sec, wall time 1.88 sec +diis-norm(errvec)=4.61085e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 1047 E= -54.4011622402521 delta_E= 2.84e-14 |g|= 1.89e-14 |ddm|= 1.04e-14 + CPU time for cycle= 1047 11.41 sec, wall time 1.89 sec +diis-norm(errvec)=2.21351e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920494 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027847 +cycle= 1048 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 5.82e-15 |ddm|= 4.22e-15 + CPU time for cycle= 1048 11.51 sec, wall time 1.94 sec +diis-norm(errvec)=1.43606e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920494 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053057 Ecoul = 19.543293770278474 +cycle= 1049 E= -54.4011622402521 delta_E= 2.13e-14 |g|= 1.01e-14 |ddm|= 5.88e-15 + CPU time for cycle= 1049 11.47 sec, wall time 1.89 sec +diis-norm(errvec)=1.75243e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920494 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 1050 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 2.42e-14 |ddm|= 1.09e-14 + CPU time for cycle= 1050 11.55 sec, wall time 1.88 sec +diis-norm(errvec)=2.99651e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053057 Ecoul = 19.54329377027848 +cycle= 1051 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 2.11e-14 |ddm|= 1.42e-14 + CPU time for cycle= 1051 11.22 sec, wall time 2.20 sec +diis-norm(errvec)=1.83e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053054 Ecoul = 19.543293770278474 +cycle= 1052 E= -54.4011622402521 delta_E= 2.13e-14 |g|= 1.33e-14 |ddm|= 1.1e-14 + CPU time for cycle= 1052 11.45 sec, wall time 1.98 sec +diis-norm(errvec)=2.22604e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239992 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278478 +cycle= 1053 E= -54.4011622402521 delta_E= -3.55e-14 |g|= 3.96e-14 |ddm|= 3.77e-15 + CPU time for cycle= 1053 11.07 sec, wall time 1.96 sec +diis-norm(errvec)=2.9456e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239992 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053057 Ecoul = 19.54329377027848 +cycle= 1054 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 1.91e-14 |ddm|= 4.88e-15 + CPU time for cycle= 1054 11.45 sec, wall time 1.88 sec +diis-norm(errvec)=1.70321e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239992 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.54329377027849 +cycle= 1055 E= -54.4011622402521 delta_E= -2.13e-14 |g|= 2.4e-14 |ddm|= 1.33e-14 + CPU time for cycle= 1055 11.33 sec, wall time 1.86 sec +diis-norm(errvec)=3.23899e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239992 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278485 +cycle= 1056 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 9.78e-15 |ddm|= 7.77e-15 + CPU time for cycle= 1056 11.50 sec, wall time 2.01 sec +diis-norm(errvec)=1.92645e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.543293770278478 +cycle= 1057 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 1.99e-14 |ddm|= 7.11e-15 + CPU time for cycle= 1057 11.33 sec, wall time 1.78 sec +diis-norm(errvec)=1.85507e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053057 Ecoul = 19.54329377027848 +cycle= 1058 E= -54.4011622402521 delta_E= 2.84e-14 |g|= 1.56e-14 |ddm|= 4.88e-15 + CPU time for cycle= 1058 10.84 sec, wall time 2.13 sec +diis-norm(errvec)=2.69605e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278478 +cycle= 1059 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 1.46e-14 |ddm|= 2.66e-15 + CPU time for cycle= 1059 11.00 sec, wall time 1.83 sec +diis-norm(errvec)=2.68776e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 1060 E= -54.4011622402521 delta_E= 0 |g|= 1.12e-14 |ddm|= 3.33e-15 + CPU time for cycle= 1060 11.23 sec, wall time 1.83 sec +diis-norm(errvec)=3.42186e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278478 +cycle= 1061 E= -54.4011622402521 delta_E= 0 |g|= 2.16e-14 |ddm|= 6.88e-15 + CPU time for cycle= 1061 11.04 sec, wall time 1.82 sec +diis-norm(errvec)=3.05578e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.57074123323999 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.54329377027848 +cycle= 1062 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 2.5e-14 |ddm|= 3.33e-15 + CPU time for cycle= 1062 11.28 sec, wall time 1.99 sec +diis-norm(errvec)=3.25471e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027847 +cycle= 1063 E= -54.4011622402521 delta_E= 0 |g|= 2.09e-14 |ddm|= 7.99e-15 + CPU time for cycle= 1063 10.84 sec, wall time 1.86 sec +diis-norm(errvec)=2.93916e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053063 Ecoul = 19.54329377027849 +cycle= 1064 E= -54.4011622402521 delta_E= -2.13e-14 |g|= 2.48e-14 |ddm|= 7.99e-15 + CPU time for cycle= 1064 11.34 sec, wall time 1.89 sec +diis-norm(errvec)=3.65001e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278478 +cycle= 1065 E= -54.4011622402521 delta_E= 3.55e-14 |g|= 1.44e-14 |ddm|= 9.99e-15 + CPU time for cycle= 1065 11.38 sec, wall time 1.86 sec +diis-norm(errvec)=3.48627e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278478 +cycle= 1066 E= -54.4011622402521 delta_E= 0 |g|= 1.07e-14 |ddm|= 3.11e-15 + CPU time for cycle= 1066 11.50 sec, wall time 1.99 sec +diis-norm(errvec)=3.9333e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027849 +cycle= 1067 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 1.99e-14 |ddm|= 1.55e-15 + CPU time for cycle= 1067 11.12 sec, wall time 2.25 sec +diis-norm(errvec)=4.70367e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278478 +cycle= 1068 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 1.66e-14 |ddm|= 6.88e-15 + CPU time for cycle= 1068 11.18 sec, wall time 1.75 sec +diis-norm(errvec)=3.36778e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.57074123323999 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278478 +cycle= 1069 E= -54.4011622402521 delta_E= 0 |g|= 1.55e-14 |ddm|= 4.44e-15 + CPU time for cycle= 1069 10.50 sec, wall time 1.77 sec +diis-norm(errvec)=1.52574e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053057 Ecoul = 19.54329377027847 +cycle= 1070 E= -54.4011622402521 delta_E= 0 |g|= 1.5e-14 |ddm|= 5.55e-15 + CPU time for cycle= 1070 10.94 sec, wall time 2.04 sec +diis-norm(errvec)=3.14497e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278463 +cycle= 1071 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 2.12e-14 |ddm|= 9.99e-15 + CPU time for cycle= 1071 10.25 sec, wall time 1.76 sec +diis-norm(errvec)=3.27789e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278485 +cycle= 1072 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 1.22e-14 |ddm|= 7.33e-15 + CPU time for cycle= 1072 11.20 sec, wall time 2.32 sec +diis-norm(errvec)=2.11036e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053057 Ecoul = 19.543293770278467 +cycle= 1073 E= -54.4011622402521 delta_E= 0 |g|= 2.5e-14 |ddm|= 5.77e-15 + CPU time for cycle= 1073 11.25 sec, wall time 1.88 sec +diis-norm(errvec)=3.9653e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 1074 E= -54.4011622402521 delta_E= 0 |g|= 2.36e-14 |ddm|= 2.89e-15 + CPU time for cycle= 1074 11.03 sec, wall time 2.31 sec +diis-norm(errvec)=3.56358e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239992 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053064 Ecoul = 19.543293770278495 +cycle= 1075 E= -54.4011622402521 delta_E= -4.26e-14 |g|= 2.11e-14 |ddm|= 3.44e-15 + CPU time for cycle= 1075 11.58 sec, wall time 1.91 sec +diis-norm(errvec)=3.35851e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 1076 E= -54.4011622402521 delta_E= 4.26e-14 |g|= 1.26e-14 |ddm|= 3e-15 + CPU time for cycle= 1076 11.30 sec, wall time 1.92 sec +diis-norm(errvec)=2.61009e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239992 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053056 Ecoul = 19.543293770278467 +cycle= 1077 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 1.04e-14 |ddm|= 3.55e-15 + CPU time for cycle= 1077 11.43 sec, wall time 1.88 sec +diis-norm(errvec)=1.2871e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239992 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920494 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 1078 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 7.89e-15 |ddm|= 3.55e-15 + CPU time for cycle= 1078 11.20 sec, wall time 2.00 sec +diis-norm(errvec)=1.22095e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278474 +cycle= 1079 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 1.47e-14 |ddm|= 2.66e-15 + CPU time for cycle= 1079 11.46 sec, wall time 1.91 sec +diis-norm(errvec)=3.6049e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278492 +cycle= 1080 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 2e-14 |ddm|= 2.89e-15 + CPU time for cycle= 1080 11.48 sec, wall time 2.02 sec +diis-norm(errvec)=3.07182e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053056 Ecoul = 19.54329377027847 +cycle= 1081 E= -54.4011622402521 delta_E= 2.84e-14 |g|= 1.68e-14 |ddm|= 1.62e-14 + CPU time for cycle= 1081 11.42 sec, wall time 1.86 sec +diis-norm(errvec)=1.76142e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420089 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278478 +cycle= 1082 E= -54.4011622402521 delta_E= -4.26e-14 |g|= 9.53e-15 |ddm|= 3.77e-15 + CPU time for cycle= 1082 11.34 sec, wall time 2.00 sec +diis-norm(errvec)=2.18377e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 1083 E= -54.4011622402521 delta_E= 2.84e-14 |g|= 1.54e-14 |ddm|= 2.72e-15 + CPU time for cycle= 1083 11.62 sec, wall time 1.92 sec +diis-norm(errvec)=2.23779e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278485 +cycle= 1084 E= -54.4011622402521 delta_E= 0 |g|= 1.86e-14 |ddm|= 6.66e-15 + CPU time for cycle= 1084 11.49 sec, wall time 1.97 sec +diis-norm(errvec)=3.00077e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278495 +cycle= 1085 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 1.88e-14 |ddm|= 9.55e-15 + CPU time for cycle= 1085 11.44 sec, wall time 2.10 sec +diis-norm(errvec)=2.44424e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.57074123323999 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053056 Ecoul = 19.543293770278474 +cycle= 1086 E= -54.4011622402521 delta_E= 3.55e-14 |g|= 1.46e-14 |ddm|= 1.08e-14 + CPU time for cycle= 1086 11.44 sec, wall time 1.91 sec +diis-norm(errvec)=2.61938e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 1087 E= -54.4011622402521 delta_E= -2.13e-14 |g|= 1.45e-14 |ddm|= 4.33e-15 + CPU time for cycle= 1087 11.51 sec, wall time 2.00 sec +diis-norm(errvec)=2.10178e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.54329377027849 +cycle= 1088 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 2.59e-14 |ddm|= 2.39e-15 + CPU time for cycle= 1088 10.90 sec, wall time 1.86 sec +diis-norm(errvec)=2.45198e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278478 +cycle= 1089 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 2.02e-14 |ddm|= 9.33e-15 + CPU time for cycle= 1089 11.22 sec, wall time 1.83 sec +diis-norm(errvec)=3.39293e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278485 +cycle= 1090 E= -54.4011622402521 delta_E= 0 |g|= 2.27e-14 |ddm|= 8.22e-15 + CPU time for cycle= 1090 11.39 sec, wall time 2.10 sec +diis-norm(errvec)=2.59988e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094148 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053056 Ecoul = 19.543293770278467 +cycle= 1091 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 2.3e-14 |ddm|= 3.33e-15 + CPU time for cycle= 1091 10.78 sec, wall time 1.91 sec +diis-norm(errvec)=3.13818e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 1092 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 1.21e-14 |ddm|= 6.66e-15 + CPU time for cycle= 1092 11.43 sec, wall time 2.15 sec +diis-norm(errvec)=1.27796e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278485 +cycle= 1093 E= -54.4011622402521 delta_E= -2.84e-14 |g|= 1.57e-14 |ddm|= 9.33e-15 + CPU time for cycle= 1093 10.84 sec, wall time 1.73 sec +diis-norm(errvec)=2.12665e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239992 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278492 +cycle= 1094 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 1.54e-14 |ddm|= 4.88e-15 + CPU time for cycle= 1094 11.64 sec, wall time 2.26 sec +diis-norm(errvec)=3.20635e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027849 +cycle= 1095 E= -54.4011622402521 delta_E= 2.13e-14 |g|= 1.21e-14 |ddm|= 5.55e-15 + CPU time for cycle= 1095 11.30 sec, wall time 1.88 sec +diis-norm(errvec)=2.37398e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278492 +cycle= 1096 E= -54.4011622402521 delta_E= -2.13e-14 |g|= 1.3e-14 |ddm|= 7.99e-15 + CPU time for cycle= 1096 11.35 sec, wall time 2.09 sec +diis-norm(errvec)=3.01225e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053056 Ecoul = 19.54329377027847 +cycle= 1097 E= -54.4011622402521 delta_E= 2.84e-14 |g|= 3.22e-14 |ddm|= 3.33e-15 + CPU time for cycle= 1097 11.34 sec, wall time 2.00 sec +diis-norm(errvec)=2.22338e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053057 Ecoul = 19.543293770278474 +cycle= 1098 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 1.37e-14 |ddm|= 8.22e-15 + CPU time for cycle= 1098 11.40 sec, wall time 1.92 sec +diis-norm(errvec)=1.40079e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053057 Ecoul = 19.543293770278474 +cycle= 1099 E= -54.4011622402521 delta_E= 0 |g|= 2.02e-14 |ddm|= 3.66e-15 + CPU time for cycle= 1099 10.75 sec, wall time 1.78 sec +diis-norm(errvec)=1.99487e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278485 +cycle= 1100 E= -54.4011622402521 delta_E= -3.55e-14 |g|= 1.79e-14 |ddm|= 5.77e-15 + CPU time for cycle= 1100 10.91 sec, wall time 1.99 sec +diis-norm(errvec)=2.15146e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.57074123323999 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094153 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027849 +cycle= 1101 E= -54.4011622402521 delta_E= 3.55e-14 |g|= 2.13e-14 |ddm|= 5.33e-15 + CPU time for cycle= 1101 10.30 sec, wall time 1.69 sec +diis-norm(errvec)=2.63746e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278485 +cycle= 1102 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 1.49e-14 |ddm|= 4.66e-15 + CPU time for cycle= 1102 11.22 sec, wall time 2.26 sec +diis-norm(errvec)=2.49166e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094153 LUMO = 0.140628994920494 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.54329377027848 +cycle= 1103 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 1.79e-14 |ddm|= 3.33e-15 + CPU time for cycle= 1103 11.37 sec, wall time 1.86 sec +diis-norm(errvec)=2.26817e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.57074123323999 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420089 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278474 +cycle= 1104 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 1.56e-14 |ddm|= 3.55e-15 + CPU time for cycle= 1104 11.13 sec, wall time 1.90 sec +diis-norm(errvec)=2.18072e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.54329377027848 +cycle= 1105 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 9.71e-15 |ddm|= 6.22e-15 + CPU time for cycle= 1105 10.97 sec, wall time 1.80 sec +diis-norm(errvec)=2.04015e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094153 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027849 +cycle= 1106 E= -54.4011622402521 delta_E= 2.13e-14 |g|= 2.11e-14 |ddm|= 7.99e-15 + CPU time for cycle= 1106 11.24 sec, wall time 1.89 sec +diis-norm(errvec)=3.50974e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094153 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 1107 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 1.09e-14 |ddm|= 6e-15 + CPU time for cycle= 1107 11.11 sec, wall time 1.82 sec +diis-norm(errvec)=1.12155e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.54329377027848 +cycle= 1108 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 1.72e-14 |ddm|= 6e-15 + CPU time for cycle= 1108 11.55 sec, wall time 3.02 sec +diis-norm(errvec)=1.60253e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278485 +cycle= 1109 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 1.59e-14 |ddm|= 1.47e-14 + CPU time for cycle= 1109 11.60 sec, wall time 2.01 sec +diis-norm(errvec)=3.03742e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.54329377027848 +cycle= 1110 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 1.45e-14 |ddm|= 4.66e-15 + CPU time for cycle= 1110 11.49 sec, wall time 1.88 sec +diis-norm(errvec)=2.4446e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278474 +cycle= 1111 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 1.48e-14 |ddm|= 7.99e-15 + CPU time for cycle= 1111 11.26 sec, wall time 2.02 sec +diis-norm(errvec)=1.53564e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 1112 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 1.15e-14 |ddm|= 6.33e-15 + CPU time for cycle= 1112 11.47 sec, wall time 2.01 sec +diis-norm(errvec)=2.20931e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.57074123323999 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053056 Ecoul = 19.543293770278467 +cycle= 1113 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 1.72e-14 |ddm|= 7.33e-15 + CPU time for cycle= 1113 10.99 sec, wall time 1.76 sec +diis-norm(errvec)=1.99477e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053057 Ecoul = 19.54329377027847 +cycle= 1114 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 1.9e-14 |ddm|= 6.22e-15 + CPU time for cycle= 1114 11.29 sec, wall time 1.91 sec +diis-norm(errvec)=1.5756e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278492 +cycle= 1115 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 1.15e-14 |ddm|= 2.22e-15 + CPU time for cycle= 1115 11.31 sec, wall time 1.89 sec +diis-norm(errvec)=1.82668e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278495 +cycle= 1116 E= -54.4011622402521 delta_E= 0 |g|= 1.51e-14 |ddm|= 6.22e-15 + CPU time for cycle= 1116 11.22 sec, wall time 1.91 sec +diis-norm(errvec)=1.96258e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.57074123323999 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278495 +cycle= 1117 E= -54.4011622402521 delta_E= 2.84e-14 |g|= 1.16e-14 |ddm|= 3.81e-15 + CPU time for cycle= 1117 11.31 sec, wall time 1.92 sec +diis-norm(errvec)=1.71037e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041095 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041095 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278485 +cycle= 1118 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 1.45e-14 |ddm|= 6.77e-15 + CPU time for cycle= 1118 11.31 sec, wall time 1.87 sec +diis-norm(errvec)=2.22041e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.57074123323999 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278495 +cycle= 1119 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 1.81e-14 |ddm|= 3.1e-15 + CPU time for cycle= 1119 11.37 sec, wall time 1.89 sec +diis-norm(errvec)=1.37227e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.57074123323999 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094153 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278485 +cycle= 1120 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 1.32e-14 |ddm|= 4.11e-15 + CPU time for cycle= 1120 11.57 sec, wall time 2.17 sec +diis-norm(errvec)=2.09363e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.57074123323999 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420089 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 1121 E= -54.4011622402521 delta_E= 0 |g|= 1.38e-14 |ddm|= 9.1e-15 + CPU time for cycle= 1121 10.70 sec, wall time 1.73 sec +diis-norm(errvec)=2.04271e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.57074123323999 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278478 +cycle= 1122 E= -54.4011622402521 delta_E= 0 |g|= 1.3e-14 |ddm|= 2.11e-15 + CPU time for cycle= 1122 10.58 sec, wall time 1.79 sec +diis-norm(errvec)=1.45065e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.57074123323999 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278485 +cycle= 1123 E= -54.4011622402521 delta_E= 0 |g|= 1.66e-14 |ddm|= 3.66e-15 + CPU time for cycle= 1123 10.76 sec, wall time 2.50 sec +diis-norm(errvec)=2.39232e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278478 +cycle= 1124 E= -54.4011622402521 delta_E= 0 |g|= 7.89e-15 |ddm|= 2.22e-15 + CPU time for cycle= 1124 11.07 sec, wall time 1.81 sec +diis-norm(errvec)=1.84699e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027849 +cycle= 1125 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 1.66e-14 |ddm|= 7.11e-15 + CPU time for cycle= 1125 10.65 sec, wall time 1.79 sec +diis-norm(errvec)=2.06345e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.5432937702785 +cycle= 1126 E= -54.4011622402521 delta_E= -2.13e-14 |g|= 1.7e-14 |ddm|= 9.99e-15 + CPU time for cycle= 1126 11.16 sec, wall time 1.84 sec +diis-norm(errvec)=2.06814e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.5432937702785 +cycle= 1127 E= -54.4011622402521 delta_E= 0 |g|= 1.68e-14 |ddm|= 1.89e-15 + CPU time for cycle= 1127 11.43 sec, wall time 2.29 sec +diis-norm(errvec)=2.33927e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278485 +cycle= 1128 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 1.72e-14 |ddm|= 7.11e-15 + CPU time for cycle= 1128 10.85 sec, wall time 1.79 sec +diis-norm(errvec)=1.82655e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278485 +cycle= 1129 E= -54.4011622402521 delta_E= -2.84e-14 |g|= 1.45e-14 |ddm|= 6.44e-15 + CPU time for cycle= 1129 10.94 sec, wall time 1.88 sec +diis-norm(errvec)=2.98725e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053056 Ecoul = 19.543293770278467 +cycle= 1130 E= -54.4011622402521 delta_E= 4.26e-14 |g|= 1.7e-14 |ddm|= 3.77e-15 + CPU time for cycle= 1130 11.00 sec, wall time 1.81 sec +diis-norm(errvec)=2.07365e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278485 +cycle= 1131 E= -54.4011622402521 delta_E= -4.26e-14 |g|= 1.86e-14 |ddm|= 7.11e-15 + CPU time for cycle= 1131 11.26 sec, wall time 2.55 sec +diis-norm(errvec)=1.56547e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 1132 E= -54.4011622402521 delta_E= 2.84e-14 |g|= 1.91e-14 |ddm|= 4.22e-15 + CPU time for cycle= 1132 11.29 sec, wall time 1.78 sec +diis-norm(errvec)=2.77342e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.57074123323999 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278485 +cycle= 1133 E= -54.4011622402521 delta_E= 0 |g|= 1.43e-14 |ddm|= 3.55e-15 + CPU time for cycle= 1133 11.38 sec, wall time 1.89 sec +diis-norm(errvec)=1.64398e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278485 +cycle= 1134 E= -54.4011622402521 delta_E= -2.84e-14 |g|= 4.33e-14 |ddm|= 4.22e-15 + CPU time for cycle= 1134 10.93 sec, wall time 1.89 sec +diis-norm(errvec)=4.88467e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094153 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278478 +cycle= 1135 E= -54.4011622402521 delta_E= 2.84e-14 |g|= 2.63e-14 |ddm|= 1.44e-14 + CPU time for cycle= 1135 11.24 sec, wall time 1.89 sec +diis-norm(errvec)=2.7933e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053056 Ecoul = 19.543293770278456 +cycle= 1136 E= -54.4011622402521 delta_E= 0 |g|= 2.85e-14 |ddm|= 6.11e-15 + CPU time for cycle= 1136 11.24 sec, wall time 1.91 sec +diis-norm(errvec)=2.69632e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094153 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 1137 E= -54.4011622402521 delta_E= 0 |g|= 1.69e-14 |ddm|= 9.1e-15 + CPU time for cycle= 1137 11.42 sec, wall time 2.01 sec +diis-norm(errvec)=3.00549e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239992 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053056 Ecoul = 19.543293770278474 +cycle= 1138 E= -54.4011622402521 delta_E= 2.13e-14 |g|= 1.49e-14 |ddm|= 9.33e-15 + CPU time for cycle= 1138 11.39 sec, wall time 2.00 sec +diis-norm(errvec)=2.55303e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239992 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 1139 E= -54.4011622402521 delta_E= -2.13e-14 |g|= 1.71e-14 |ddm|= 3e-15 + CPU time for cycle= 1139 11.40 sec, wall time 1.87 sec +diis-norm(errvec)=2.75876e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239992 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 1140 E= -54.4011622402521 delta_E= 0 |g|= 1.61e-14 |ddm|= 5e-15 + CPU time for cycle= 1140 11.26 sec, wall time 1.83 sec +diis-norm(errvec)=3.46139e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239992 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278485 +cycle= 1141 E= -54.4011622402521 delta_E= 0 |g|= 2.38e-14 |ddm|= 4.55e-15 + CPU time for cycle= 1141 11.13 sec, wall time 1.88 sec +diis-norm(errvec)=3.96774e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239992 LUMO (Ag) = 0.120646372041095 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041095 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027849 +cycle= 1142 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 2.04e-14 |ddm|= 4.66e-15 + CPU time for cycle= 1142 11.43 sec, wall time 1.91 sec +diis-norm(errvec)=2.54615e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239992 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239993 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.5432937702785 +cycle= 1143 E= -54.4011622402521 delta_E= -2.13e-14 |g|= 2.16e-14 |ddm|= 9.33e-15 + CPU time for cycle= 1143 11.45 sec, wall time 2.12 sec +diis-norm(errvec)=3.01305e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239992 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239993 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.5432937702785 +cycle= 1144 E= -54.4011622402521 delta_E= 0 |g|= 1.43e-14 |ddm|= 1.38e-14 + CPU time for cycle= 1144 11.35 sec, wall time 1.89 sec +diis-norm(errvec)=2.25137e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239992 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278495 +cycle= 1145 E= -54.4011622402521 delta_E= 0 |g|= 1.5e-14 |ddm|= 9.55e-15 + CPU time for cycle= 1145 11.16 sec, wall time 1.89 sec +diis-norm(errvec)=2.04554e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278478 +cycle= 1146 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 3.33e-14 |ddm|= 4.66e-15 + CPU time for cycle= 1146 11.34 sec, wall time 1.90 sec +diis-norm(errvec)=3.14108e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.54329377027848 +cycle= 1147 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 1.8e-14 |ddm|= 7.99e-15 + CPU time for cycle= 1147 11.38 sec, wall time 2.02 sec +diis-norm(errvec)=1.23046e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053064 Ecoul = 19.54329377027851 +cycle= 1148 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 2.35e-14 |ddm|= 2.22e-15 + CPU time for cycle= 1148 11.30 sec, wall time 2.02 sec +diis-norm(errvec)=3.38357e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.57074123323999 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278495 +cycle= 1149 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 2.26e-14 |ddm|= 2.66e-15 + CPU time for cycle= 1149 11.37 sec, wall time 1.99 sec +diis-norm(errvec)=3.33196e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.57074123323999 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053063 Ecoul = 19.543293770278506 +cycle= 1150 E= -54.4011622402521 delta_E= 0 |g|= 1.8e-14 |ddm|= 1.78e-15 + CPU time for cycle= 1150 11.03 sec, wall time 1.93 sec +diis-norm(errvec)=2.4143e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.57074123323999 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278478 +cycle= 1151 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 1.47e-14 |ddm|= 3.77e-15 + CPU time for cycle= 1151 11.45 sec, wall time 1.85 sec +diis-norm(errvec)=1.86619e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.57074123323999 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094148 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278495 +cycle= 1152 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 1.06e-14 |ddm|= 8.44e-15 + CPU time for cycle= 1152 10.87 sec, wall time 1.90 sec +diis-norm(errvec)=1.55207e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.57074123323999 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 1153 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 2.03e-14 |ddm|= 1.18e-14 + CPU time for cycle= 1153 11.09 sec, wall time 2.03 sec +diis-norm(errvec)=4.2509e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.57074123323999 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.54329377027849 +cycle= 1154 E= -54.4011622402521 delta_E= -2.13e-14 |g|= 2.58e-14 |ddm|= 9.1e-15 + CPU time for cycle= 1154 11.24 sec, wall time 1.88 sec +diis-norm(errvec)=4.13725e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.57074123323999 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278478 +cycle= 1155 E= -54.4011622402521 delta_E= 2.13e-14 |g|= 1.59e-14 |ddm|= 1.2e-14 + CPU time for cycle= 1155 10.66 sec, wall time 1.78 sec +diis-norm(errvec)=2.9614e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.57074123323999 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053056 Ecoul = 19.543293770278467 +cycle= 1156 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 1.08e-14 |ddm|= 4.44e-15 + CPU time for cycle= 1156 11.45 sec, wall time 2.32 sec +diis-norm(errvec)=1.66434e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.57074123323999 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 1157 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 1.25e-14 |ddm|= 1.38e-14 + CPU time for cycle= 1157 11.04 sec, wall time 1.89 sec +diis-norm(errvec)=2.40738e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 1158 E= -54.4011622402521 delta_E= 0 |g|= 2.25e-14 |ddm|= 4.22e-15 + CPU time for cycle= 1158 10.40 sec, wall time 1.82 sec +diis-norm(errvec)=4.09872e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278478 +cycle= 1159 E= -54.4011622402521 delta_E= 0 |g|= 2.73e-14 |ddm|= 5.33e-15 + CPU time for cycle= 1159 11.31 sec, wall time 1.89 sec +diis-norm(errvec)=3.74e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.54329377027849 +cycle= 1160 E= -54.4011622402521 delta_E= -2.13e-14 |g|= 1.66e-14 |ddm|= 2.11e-15 + CPU time for cycle= 1160 11.01 sec, wall time 1.89 sec +diis-norm(errvec)=1.9428e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278485 +cycle= 1161 E= -54.4011622402521 delta_E= 2.13e-14 |g|= 1.42e-14 |ddm|= 8.88e-16 + CPU time for cycle= 1161 11.24 sec, wall time 1.89 sec +diis-norm(errvec)=2.35988e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239992 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.54329377027848 +cycle= 1162 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 1.5e-14 |ddm|= 7.11e-15 + CPU time for cycle= 1162 10.59 sec, wall time 1.75 sec +diis-norm(errvec)=2.19492e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278478 +cycle= 1163 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 1.19e-14 |ddm|= 9.99e-15 + CPU time for cycle= 1163 11.54 sec, wall time 1.88 sec +diis-norm(errvec)=1.79781e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.54329377027848 +cycle= 1164 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 2.25e-14 |ddm|= 8.33e-15 + CPU time for cycle= 1164 11.32 sec, wall time 1.96 sec +diis-norm(errvec)=2.33915e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.54329377027849 +cycle= 1165 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 1.36e-14 |ddm|= 6.11e-15 + CPU time for cycle= 1165 11.15 sec, wall time 1.91 sec +diis-norm(errvec)=1.37821e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 1166 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 1.45e-14 |ddm|= 3.77e-15 + CPU time for cycle= 1166 11.53 sec, wall time 1.91 sec +diis-norm(errvec)=1.25672e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278495 +cycle= 1167 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 1.44e-14 |ddm|= 4.11e-15 + CPU time for cycle= 1167 11.19 sec, wall time 2.00 sec +diis-norm(errvec)=2.01636e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053057 Ecoul = 19.543293770278474 +cycle= 1168 E= -54.4011622402521 delta_E= 2.13e-14 |g|= 1.19e-14 |ddm|= 7.55e-15 + CPU time for cycle= 1168 11.50 sec, wall time 1.99 sec +diis-norm(errvec)=1.93322e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420089 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278485 +cycle= 1169 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 1.9e-14 |ddm|= 5.77e-15 + CPU time for cycle= 1169 11.22 sec, wall time 2.00 sec +diis-norm(errvec)=3.55797e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053056 Ecoul = 19.543293770278474 +cycle= 1170 E= -54.4011622402521 delta_E= 2.13e-14 |g|= 1.72e-14 |ddm|= 8.77e-15 + CPU time for cycle= 1170 11.03 sec, wall time 1.90 sec +diis-norm(errvec)=1.25658e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278485 +cycle= 1171 E= -54.4011622402521 delta_E= -2.13e-14 |g|= 1.07e-14 |ddm|= 5.33e-15 + CPU time for cycle= 1171 11.25 sec, wall time 1.91 sec +diis-norm(errvec)=1.58419e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053057 Ecoul = 19.543293770278478 +cycle= 1172 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 2.05e-14 |ddm|= 3.77e-15 + CPU time for cycle= 1172 11.45 sec, wall time 2.22 sec +diis-norm(errvec)=2.95572e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053057 Ecoul = 19.543293770278478 +cycle= 1173 E= -54.4011622402521 delta_E= 0 |g|= 1.3e-14 |ddm|= 3.33e-15 + CPU time for cycle= 1173 10.80 sec, wall time 1.76 sec +diis-norm(errvec)=1.60758e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239992 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.54329377027849 +cycle= 1174 E= -54.4011622402521 delta_E= -2.13e-14 |g|= 2.16e-14 |ddm|= 3.11e-15 + CPU time for cycle= 1174 10.75 sec, wall time 1.97 sec +diis-norm(errvec)=2.87988e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239992 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053057 Ecoul = 19.543293770278478 +cycle= 1175 E= -54.4011622402521 delta_E= 2.13e-14 |g|= 1.21e-14 |ddm|= 3.44e-15 + CPU time for cycle= 1175 11.43 sec, wall time 1.95 sec +diis-norm(errvec)=1.74239e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239992 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.543293770278492 +cycle= 1176 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 9.65e-15 |ddm|= 1.2e-14 + CPU time for cycle= 1176 11.68 sec, wall time 2.21 sec +diis-norm(errvec)=1.66469e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239992 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278495 +cycle= 1177 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 1.52e-14 |ddm|= 3.33e-15 + CPU time for cycle= 1177 11.22 sec, wall time 1.80 sec +diis-norm(errvec)=2.64656e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.543293770278485 +cycle= 1178 E= -54.4011622402521 delta_E= 0 |g|= 2.12e-14 |ddm|= 2.54e-15 + CPU time for cycle= 1178 11.18 sec, wall time 1.90 sec +diis-norm(errvec)=2.79762e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278485 +cycle= 1179 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 2.42e-14 |ddm|= 4.22e-15 + CPU time for cycle= 1179 11.24 sec, wall time 1.89 sec +diis-norm(errvec)=3.04406e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239992 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.543293770278492 +cycle= 1180 E= -54.4011622402521 delta_E= 0 |g|= 2.06e-14 |ddm|= 4.88e-15 + CPU time for cycle= 1180 11.38 sec, wall time 1.92 sec +diis-norm(errvec)=2.35302e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278485 +cycle= 1181 E= -54.4011622402521 delta_E= 0 |g|= 1.94e-14 |ddm|= 9.99e-15 + CPU time for cycle= 1181 11.36 sec, wall time 1.88 sec +diis-norm(errvec)=2.81743e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278474 +cycle= 1182 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 1.96e-14 |ddm|= 3.55e-15 + CPU time for cycle= 1182 11.23 sec, wall time 2.10 sec +diis-norm(errvec)=2.04308e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027849 +cycle= 1183 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 2.14e-14 |ddm|= 7.55e-15 + CPU time for cycle= 1183 11.27 sec, wall time 1.82 sec +diis-norm(errvec)=1.75586e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920494 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053054 Ecoul = 19.543293770278474 +cycle= 1184 E= -54.4011622402521 delta_E= 2.84e-14 |g|= 2.24e-14 |ddm|= 1.55e-14 + CPU time for cycle= 1184 11.26 sec, wall time 1.97 sec +diis-norm(errvec)=1.46504e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053057 Ecoul = 19.54329377027848 +cycle= 1185 E= -54.4011622402521 delta_E= -2.13e-14 |g|= 2.22e-14 |ddm|= 1.18e-14 + CPU time for cycle= 1185 11.45 sec, wall time 1.91 sec +diis-norm(errvec)=2.37516e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278492 +cycle= 1186 E= -54.4011622402521 delta_E= 0 |g|= 1.3e-14 |ddm|= 7.33e-15 + CPU time for cycle= 1186 11.58 sec, wall time 1.92 sec +diis-norm(errvec)=1.12373e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053057 Ecoul = 19.543293770278485 +cycle= 1187 E= -54.4011622402521 delta_E= 0 |g|= 1.45e-14 |ddm|= 1.13e-14 + CPU time for cycle= 1187 11.48 sec, wall time 1.90 sec +diis-norm(errvec)=1.37561e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053064 Ecoul = 19.54329377027851 +cycle= 1188 E= -54.4011622402521 delta_E= -4.26e-14 |g|= 1.08e-14 |ddm|= 9.77e-15 + CPU time for cycle= 1188 11.54 sec, wall time 1.97 sec +diis-norm(errvec)=2.08582e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.54329377027849 +cycle= 1189 E= -54.4011622402521 delta_E= 2.13e-14 |g|= 1.58e-14 |ddm|= 1.04e-14 + CPU time for cycle= 1189 11.35 sec, wall time 2.32 sec +diis-norm(errvec)=2.42292e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.54329377027849 +cycle= 1190 E= -54.4011622402521 delta_E= 0 |g|= 1.45e-14 |ddm|= 1.24e-14 + CPU time for cycle= 1190 10.98 sec, wall time 1.88 sec +diis-norm(errvec)=2.23826e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278485 +cycle= 1191 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 1.83e-14 |ddm|= 5.11e-15 + CPU time for cycle= 1191 11.46 sec, wall time 2.00 sec +diis-norm(errvec)=2.02718e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278503 +cycle= 1192 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 1.45e-14 |ddm|= 3.77e-15 + CPU time for cycle= 1192 11.30 sec, wall time 1.92 sec +diis-norm(errvec)=2.567e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 1193 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 1.06e-14 |ddm|= 5.44e-15 + CPU time for cycle= 1193 10.71 sec, wall time 1.78 sec +diis-norm(errvec)=1.3433e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.57074123323999 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053056 Ecoul = 19.543293770278474 +cycle= 1194 E= -54.4011622402521 delta_E= 2.13e-14 |g|= 1.11e-14 |ddm|= 3.33e-15 + CPU time for cycle= 1194 11.29 sec, wall time 2.00 sec +diis-norm(errvec)=1.90303e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420089 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.14062899492049 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278492 +cycle= 1195 E= -54.4011622402521 delta_E= -3.55e-14 |g|= 1.85e-14 |ddm|= 6.22e-15 + CPU time for cycle= 1195 11.38 sec, wall time 1.90 sec +diis-norm(errvec)=2.40876e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 1196 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 1.22e-14 |ddm|= 2.78e-15 + CPU time for cycle= 1196 11.24 sec, wall time 1.92 sec +diis-norm(errvec)=1.56643e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.14062899492049 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027849 +cycle= 1197 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 1.11e-14 |ddm|= 2e-15 + CPU time for cycle= 1197 10.88 sec, wall time 1.80 sec +diis-norm(errvec)=2.17575e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.543293770278485 +cycle= 1198 E= -54.4011622402521 delta_E= -2.13e-14 |g|= 2.7e-14 |ddm|= 2.89e-15 + CPU time for cycle= 1198 11.38 sec, wall time 2.02 sec +diis-norm(errvec)=3.28401e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.14062899492049 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053056 Ecoul = 19.543293770278474 +cycle= 1199 E= -54.4011622402521 delta_E= 3.55e-14 |g|= 1.12e-14 |ddm|= 2.66e-15 + CPU time for cycle= 1199 11.44 sec, wall time 1.86 sec +diis-norm(errvec)=2.97807e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278495 +cycle= 1200 E= -54.4011622402521 delta_E= -3.55e-14 |g|= 1.35e-14 |ddm|= 3.22e-15 + CPU time for cycle= 1200 11.28 sec, wall time 2.12 sec +diis-norm(errvec)=2.17821e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027849 +cycle= 1201 E= -54.4011622402521 delta_E= 2.13e-14 |g|= 1.93e-14 |ddm|= 8.22e-15 + CPU time for cycle= 1201 11.17 sec, wall time 2.08 sec +diis-norm(errvec)=2.42399e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 1202 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 1.08e-14 |ddm|= 1.89e-15 + CPU time for cycle= 1202 11.50 sec, wall time 2.00 sec +diis-norm(errvec)=2.02643e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420089 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.543293770278492 +cycle= 1203 E= -54.4011622402521 delta_E= 0 |g|= 1.35e-14 |ddm|= 2.33e-15 + CPU time for cycle= 1203 11.32 sec, wall time 1.82 sec +diis-norm(errvec)=2.29883e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 1204 E= -54.4011622402521 delta_E= 0 |g|= 1.72e-14 |ddm|= 8.22e-15 + CPU time for cycle= 1204 11.18 sec, wall time 1.90 sec +diis-norm(errvec)=1.55488e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278478 +cycle= 1205 E= -54.4011622402521 delta_E= 0 |g|= 1.28e-14 |ddm|= 4.88e-15 + CPU time for cycle= 1205 11.29 sec, wall time 1.89 sec +diis-norm(errvec)=2.53497e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.54329377027849 +cycle= 1206 E= -54.4011622402521 delta_E= -2.13e-14 |g|= 1.24e-14 |ddm|= 3.11e-15 + CPU time for cycle= 1206 10.79 sec, wall time 1.84 sec +diis-norm(errvec)=1.49314e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053057 Ecoul = 19.543293770278467 +cycle= 1207 E= -54.4011622402521 delta_E= 2.13e-14 |g|= 2.43e-14 |ddm|= 8.33e-15 + CPU time for cycle= 1207 10.96 sec, wall time 1.76 sec +diis-norm(errvec)=2.83001e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.54329377027849 +cycle= 1208 E= -54.4011622402521 delta_E= -2.13e-14 |g|= 1.02e-14 |ddm|= 3.89e-15 + CPU time for cycle= 1208 11.17 sec, wall time 1.89 sec +diis-norm(errvec)=1.83682e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278478 +cycle= 1209 E= -54.4011622402521 delta_E= 2.13e-14 |g|= 1.79e-14 |ddm|= 6.66e-15 + CPU time for cycle= 1209 11.38 sec, wall time 1.95 sec +diis-norm(errvec)=2.67282e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.54329377027848 +cycle= 1210 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 1.16e-14 |ddm|= 3.66e-15 + CPU time for cycle= 1210 11.18 sec, wall time 1.86 sec +diis-norm(errvec)=2.84677e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053056 Ecoul = 19.543293770278474 +cycle= 1211 E= -54.4011622402521 delta_E= 3.55e-14 |g|= 1.05e-14 |ddm|= 2.89e-15 + CPU time for cycle= 1211 11.00 sec, wall time 1.82 sec +diis-norm(errvec)=3.09644e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278474 +cycle= 1212 E= -54.4011622402521 delta_E= -2.84e-14 |g|= 6.35e-15 |ddm|= 3.33e-15 + CPU time for cycle= 1212 11.35 sec, wall time 1.88 sec +diis-norm(errvec)=3.08706e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.54329377027849 +cycle= 1213 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 2.09e-14 |ddm|= 4.22e-15 + CPU time for cycle= 1213 11.42 sec, wall time 1.91 sec +diis-norm(errvec)=2.51823e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053056 Ecoul = 19.543293770278467 +cycle= 1214 E= -54.4011622402521 delta_E= 3.55e-14 |g|= 1.59e-14 |ddm|= 2.66e-15 + CPU time for cycle= 1214 11.42 sec, wall time 1.91 sec +diis-norm(errvec)=2.09544e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239992 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.54329377027849 +cycle= 1215 E= -54.4011622402521 delta_E= -3.55e-14 |g|= 2.01e-14 |ddm|= 3.66e-15 + CPU time for cycle= 1215 11.30 sec, wall time 1.89 sec +diis-norm(errvec)=3.13796e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239992 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053056 Ecoul = 19.543293770278474 +cycle= 1216 E= -54.4011622402521 delta_E= 4.26e-14 |g|= 1.36e-14 |ddm|= 7.33e-15 + CPU time for cycle= 1216 11.16 sec, wall time 1.89 sec +diis-norm(errvec)=1.4605e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053057 Ecoul = 19.543293770278474 +cycle= 1217 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 1.51e-14 |ddm|= 4.44e-15 + CPU time for cycle= 1217 11.13 sec, wall time 1.81 sec +diis-norm(errvec)=2.55969e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239992 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.5432937702785 +cycle= 1218 E= -54.4011622402521 delta_E= -2.13e-14 |g|= 1.19e-14 |ddm|= 3.33e-15 + CPU time for cycle= 1218 10.93 sec, wall time 2.18 sec +diis-norm(errvec)=1.16805e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.543293770278485 +cycle= 1219 E= -54.4011622402521 delta_E= 0 |g|= 1.45e-14 |ddm|= 5.88e-15 + CPU time for cycle= 1219 11.13 sec, wall time 1.90 sec +diis-norm(errvec)=1.98951e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.54329377027849 +cycle= 1220 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 1.79e-14 |ddm|= 8.22e-15 + CPU time for cycle= 1220 11.43 sec, wall time 2.01 sec +diis-norm(errvec)=2.39627e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053054 Ecoul = 19.543293770278467 +cycle= 1221 E= -54.4011622402521 delta_E= 4.97e-14 |g|= 2.61e-14 |ddm|= 4.22e-15 + CPU time for cycle= 1221 11.51 sec, wall time 2.09 sec +diis-norm(errvec)=2.20065e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053056 Ecoul = 19.543293770278474 +cycle= 1222 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 2.01e-14 |ddm|= 2.66e-15 + CPU time for cycle= 1222 11.33 sec, wall time 1.83 sec +diis-norm(errvec)=2.61492e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053054 Ecoul = 19.543293770278463 +cycle= 1223 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 1.02e-14 |ddm|= 4e-15 + CPU time for cycle= 1223 11.09 sec, wall time 1.90 sec +diis-norm(errvec)=1.99495e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053056 Ecoul = 19.54329377027846 +cycle= 1224 E= -54.4011622402521 delta_E= -2.13e-14 |g|= 3.31e-14 |ddm|= 8.66e-15 + CPU time for cycle= 1224 11.52 sec, wall time 1.95 sec +diis-norm(errvec)=3.4111e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278495 +cycle= 1225 E= -54.4011622402521 delta_E= -2.13e-14 |g|= 1.47e-14 |ddm|= 5.55e-15 + CPU time for cycle= 1225 11.43 sec, wall time 2.04 sec +diis-norm(errvec)=3.01216e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053063 Ecoul = 19.54329377027849 +cycle= 1226 E= -54.4011622402521 delta_E= -2.13e-14 |g|= 1.13e-14 |ddm|= 3.55e-15 + CPU time for cycle= 1226 11.27 sec, wall time 1.90 sec +diis-norm(errvec)=2.17352e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053057 Ecoul = 19.543293770278478 +cycle= 1227 E= -54.4011622402521 delta_E= 4.97e-14 |g|= 1.56e-14 |ddm|= 2.89e-15 + CPU time for cycle= 1227 11.43 sec, wall time 2.09 sec +diis-norm(errvec)=2.17641e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278474 +cycle= 1228 E= -54.4011622402521 delta_E= -2.13e-14 |g|= 1.64e-14 |ddm|= 3.33e-15 + CPU time for cycle= 1228 11.24 sec, wall time 1.88 sec +diis-norm(errvec)=3.92324e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239992 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278474 +cycle= 1229 E= -54.4011622402521 delta_E= 0 |g|= 2.24e-14 |ddm|= 4.88e-15 + CPU time for cycle= 1229 11.20 sec, wall time 2.12 sec +diis-norm(errvec)=3.8812e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239992 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.54329377027849 +cycle= 1230 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 1.85e-14 |ddm|= 6.66e-15 + CPU time for cycle= 1230 10.83 sec, wall time 1.79 sec +diis-norm(errvec)=2.46394e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027849 +cycle= 1231 E= -54.4011622402521 delta_E= 2.84e-14 |g|= 1.09e-14 |ddm|= 5.11e-15 + CPU time for cycle= 1231 11.00 sec, wall time 1.81 sec +diis-norm(errvec)=2.92948e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027849 +cycle= 1232 E= -54.4011622402521 delta_E= 0 |g|= 1e-14 |ddm|= 4e-15 + CPU time for cycle= 1232 11.08 sec, wall time 2.45 sec +diis-norm(errvec)=1.08195e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.543293770278495 +cycle= 1233 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 1.19e-14 |ddm|= 2.66e-15 + CPU time for cycle= 1233 11.09 sec, wall time 1.84 sec +diis-norm(errvec)=2.64514e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278485 +cycle= 1234 E= -54.4011622402521 delta_E= 0 |g|= 1.51e-14 |ddm|= 3.33e-15 + CPU time for cycle= 1234 11.21 sec, wall time 2.28 sec +diis-norm(errvec)=2.69057e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 1235 E= -54.4011622402521 delta_E= 0 |g|= 1.6e-14 |ddm|= 1.47e-14 + CPU time for cycle= 1235 11.36 sec, wall time 1.86 sec +diis-norm(errvec)=2.9688e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053057 Ecoul = 19.54329377027848 +cycle= 1236 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 1.73e-14 |ddm|= 1.22e-14 + CPU time for cycle= 1236 11.49 sec, wall time 1.89 sec +diis-norm(errvec)=3.33222e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027849 +cycle= 1237 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 1.01e-14 |ddm|= 6.66e-15 + CPU time for cycle= 1237 11.36 sec, wall time 2.19 sec +diis-norm(errvec)=3.31721e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 1238 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 1.44e-14 |ddm|= 3.33e-15 + CPU time for cycle= 1238 11.49 sec, wall time 2.16 sec +diis-norm(errvec)=2.88774e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053056 Ecoul = 19.54329377027847 +cycle= 1239 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 1.69e-14 |ddm|= 7.33e-15 + CPU time for cycle= 1239 11.61 sec, wall time 2.13 sec +diis-norm(errvec)=2.41164e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 1240 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 1.84e-14 |ddm|= 2.66e-15 + CPU time for cycle= 1240 11.69 sec, wall time 2.12 sec +diis-norm(errvec)=4.02404e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.54329377027849 +cycle= 1241 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 1.38e-14 |ddm|= 4.22e-15 + CPU time for cycle= 1241 11.53 sec, wall time 1.99 sec +diis-norm(errvec)=3.40197e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420089 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.543293770278485 +cycle= 1242 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 1.42e-14 |ddm|= 8.44e-15 + CPU time for cycle= 1242 11.71 sec, wall time 1.92 sec +diis-norm(errvec)=1.88418e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278495 +cycle= 1243 E= -54.4011622402521 delta_E= 0 |g|= 1.72e-14 |ddm|= 4.88e-15 + CPU time for cycle= 1243 11.72 sec, wall time 1.97 sec +diis-norm(errvec)=2.304e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.54329377027849 +cycle= 1244 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 1.69e-14 |ddm|= 6.66e-15 + CPU time for cycle= 1244 11.51 sec, wall time 1.93 sec +diis-norm(errvec)=2.76574e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.543293770278485 +cycle= 1245 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 2.18e-14 |ddm|= 3.44e-15 + CPU time for cycle= 1245 11.59 sec, wall time 1.95 sec +diis-norm(errvec)=2.03452e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.5432937702785 +cycle= 1246 E= -54.4011622402521 delta_E= 0 |g|= 1.12e-14 |ddm|= 5.55e-15 + CPU time for cycle= 1246 11.51 sec, wall time 1.95 sec +diis-norm(errvec)=3.43102e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278495 +cycle= 1247 E= -54.4011622402521 delta_E= 0 |g|= 9.05e-15 |ddm|= 3.33e-15 + CPU time for cycle= 1247 11.62 sec, wall time 1.88 sec +diis-norm(errvec)=2.25728e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.543293770278485 +cycle= 1248 E= -54.4011622402521 delta_E= 0 |g|= 1.46e-14 |ddm|= 5.11e-15 + CPU time for cycle= 1248 11.52 sec, wall time 1.90 sec +diis-norm(errvec)=2.31908e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.5432937702785 +cycle= 1249 E= -54.4011622402521 delta_E= 0 |g|= 2.45e-14 |ddm|= 6.11e-15 + CPU time for cycle= 1249 11.09 sec, wall time 2.25 sec +diis-norm(errvec)=2.12813e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278478 +cycle= 1250 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 2.49e-14 |ddm|= 6.11e-15 + CPU time for cycle= 1250 11.67 sec, wall time 2.03 sec +diis-norm(errvec)=3.06947e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.57074123323999 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.54329377027848 +cycle= 1251 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 1.82e-14 |ddm|= 5.77e-15 + CPU time for cycle= 1251 11.51 sec, wall time 2.37 sec +diis-norm(errvec)=2.78914e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027849 +cycle= 1252 E= -54.4011622402521 delta_E= 2.13e-14 |g|= 1.16e-14 |ddm|= 5.77e-15 + CPU time for cycle= 1252 11.36 sec, wall time 1.84 sec +diis-norm(errvec)=2.54074e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278485 +cycle= 1253 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 1.89e-14 |ddm|= 2.66e-15 + CPU time for cycle= 1253 11.56 sec, wall time 2.10 sec +diis-norm(errvec)=1.83837e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278474 +cycle= 1254 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 8.67e-15 |ddm|= 4e-15 + CPU time for cycle= 1254 11.44 sec, wall time 2.23 sec +diis-norm(errvec)=1.66384e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.543293770278485 +cycle= 1255 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 7.49e-15 |ddm|= 1.62e-14 + CPU time for cycle= 1255 11.42 sec, wall time 1.85 sec +diis-norm(errvec)=1.85408e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 1256 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 1.6e-14 |ddm|= 3.44e-15 + CPU time for cycle= 1256 11.37 sec, wall time 1.89 sec +diis-norm(errvec)=1.39562e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.54329377027849 +cycle= 1257 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 1.46e-14 |ddm|= 1.55e-15 + CPU time for cycle= 1257 11.39 sec, wall time 1.91 sec +diis-norm(errvec)=1.7411e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 1258 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 1.3e-14 |ddm|= 4.22e-15 + CPU time for cycle= 1258 11.28 sec, wall time 1.89 sec +diis-norm(errvec)=2.47e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053056 Ecoul = 19.54329377027848 +cycle= 1259 E= -54.4011622402521 delta_E= 2.84e-14 |g|= 1.63e-14 |ddm|= 6.22e-15 + CPU time for cycle= 1259 11.44 sec, wall time 2.13 sec +diis-norm(errvec)=2.28862e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 1260 E= -54.4011622402521 delta_E= -2.84e-14 |g|= 2.2e-14 |ddm|= 4.33e-15 + CPU time for cycle= 1260 11.64 sec, wall time 1.89 sec +diis-norm(errvec)=2.41943e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278492 +cycle= 1261 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 1.09e-14 |ddm|= 8.55e-15 + CPU time for cycle= 1261 10.94 sec, wall time 1.78 sec +diis-norm(errvec)=1.44573e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278485 +cycle= 1262 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 1.37e-14 |ddm|= 5.11e-15 + CPU time for cycle= 1262 11.10 sec, wall time 2.22 sec +diis-norm(errvec)=2.7474e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.543293770278485 +cycle= 1263 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 9.99e-15 |ddm|= 4.22e-15 + CPU time for cycle= 1263 11.57 sec, wall time 2.06 sec +diis-norm(errvec)=2.10874e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278495 +cycle= 1264 E= -54.4011622402521 delta_E= 0 |g|= 1.5e-14 |ddm|= 2e-15 + CPU time for cycle= 1264 11.75 sec, wall time 1.99 sec +diis-norm(errvec)=2.20476e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027849 +cycle= 1265 E= -54.4011622402521 delta_E= 2.13e-14 |g|= 9.29e-15 |ddm|= 2.22e-15 + CPU time for cycle= 1265 11.64 sec, wall time 2.05 sec +diis-norm(errvec)=1.13038e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 1266 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 1.29e-14 |ddm|= 3e-15 + CPU time for cycle= 1266 11.66 sec, wall time 2.00 sec +diis-norm(errvec)=1.42382e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278478 +cycle= 1267 E= -54.4011622402521 delta_E= 0 |g|= 2.6e-14 |ddm|= 5.11e-15 + CPU time for cycle= 1267 11.17 sec, wall time 1.87 sec +diis-norm(errvec)=1.6549e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.54329377027849 +cycle= 1268 E= -54.4011622402521 delta_E= -2.13e-14 |g|= 1.74e-14 |ddm|= 7.55e-15 + CPU time for cycle= 1268 11.51 sec, wall time 2.14 sec +diis-norm(errvec)=2.67408e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.54329377027848 +cycle= 1269 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 1.14e-14 |ddm|= 7.77e-15 + CPU time for cycle= 1269 11.52 sec, wall time 1.90 sec +diis-norm(errvec)=1.6573e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278478 +cycle= 1270 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 1.42e-14 |ddm|= 2.66e-15 + CPU time for cycle= 1270 11.51 sec, wall time 2.19 sec +diis-norm(errvec)=1.81863e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 1271 E= -54.4011622402521 delta_E= 0 |g|= 2.48e-14 |ddm|= 3.55e-15 + CPU time for cycle= 1271 11.68 sec, wall time 1.92 sec +diis-norm(errvec)=2.37068e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278492 +cycle= 1272 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 2.2e-14 |ddm|= 7.11e-15 + CPU time for cycle= 1272 11.38 sec, wall time 2.13 sec +diis-norm(errvec)=4.11696e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420089 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278492 +cycle= 1273 E= -54.4011622402521 delta_E= 2.84e-14 |g|= 1.27e-14 |ddm|= 1.33e-14 + CPU time for cycle= 1273 11.64 sec, wall time 2.00 sec +diis-norm(errvec)=3.2457e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053063 Ecoul = 19.543293770278503 +cycle= 1274 E= -54.4011622402521 delta_E= -3.55e-14 |g|= 6.66e-15 |ddm|= 5e-15 + CPU time for cycle= 1274 11.57 sec, wall time 2.05 sec +diis-norm(errvec)=2.98946e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.543293770278474 +cycle= 1275 E= -54.4011622402521 delta_E= 0 |g|= 2.08e-14 |ddm|= 4.77e-15 + CPU time for cycle= 1275 11.77 sec, wall time 2.11 sec +diis-norm(errvec)=3.30271e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420089 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.54329377027849 +cycle= 1276 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 1.2e-14 |ddm|= 1.27e-14 + CPU time for cycle= 1276 11.70 sec, wall time 2.02 sec +diis-norm(errvec)=7.44689e-15 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.54329377027849 +cycle= 1277 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 7.62e-15 |ddm|= 1.1e-14 + CPU time for cycle= 1277 11.64 sec, wall time 1.99 sec +diis-norm(errvec)=2.05009e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.57074123323999 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.54329377027848 +cycle= 1278 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 1.54e-14 |ddm|= 3.22e-15 + CPU time for cycle= 1278 11.40 sec, wall time 1.88 sec +diis-norm(errvec)=2.79763e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420089 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278478 +cycle= 1279 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 2.15e-14 |ddm|= 6.11e-15 + CPU time for cycle= 1279 11.12 sec, wall time 1.88 sec +diis-norm(errvec)=2.67146e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.57074123323999 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 1280 E= -54.4011622402521 delta_E= 0 |g|= 1.58e-14 |ddm|= 3.11e-15 + CPU time for cycle= 1280 11.13 sec, wall time 1.82 sec +diis-norm(errvec)=1.82798e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.54329377027849 +cycle= 1281 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 2.66e-14 |ddm|= 2e-15 + CPU time for cycle= 1281 11.32 sec, wall time 2.71 sec +diis-norm(errvec)=2.79819e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053057 Ecoul = 19.54329377027848 +cycle= 1282 E= -54.4011622402521 delta_E= 2.13e-14 |g|= 2.26e-14 |ddm|= 1.55e-15 + CPU time for cycle= 1282 10.68 sec, wall time 1.90 sec +diis-norm(errvec)=3.60214e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420089 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.543293770278485 +cycle= 1283 E= -54.4011622402521 delta_E= -2.84e-14 |g|= 1.34e-14 |ddm|= 5.77e-15 + CPU time for cycle= 1283 10.95 sec, wall time 1.79 sec +diis-norm(errvec)=1.87164e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.57074123323999 LUMO (Ag) = 0.120646372041095 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041095 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278492 +cycle= 1284 E= -54.4011622402521 delta_E= 0 |g|= 1.73e-14 |ddm|= 5.77e-15 + CPU time for cycle= 1284 11.12 sec, wall time 2.15 sec +diis-norm(errvec)=2.64355e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.57074123323999 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278478 +cycle= 1285 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 1.99e-14 |ddm|= 3.33e-15 + CPU time for cycle= 1285 11.29 sec, wall time 1.96 sec +diis-norm(errvec)=2.30237e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.57074123323999 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.543293770278474 +cycle= 1286 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 9.32e-15 |ddm|= 3.77e-15 + CPU time for cycle= 1286 10.90 sec, wall time 1.78 sec +diis-norm(errvec)=1.76533e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.543293770278485 +cycle= 1287 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 1.45e-14 |ddm|= 3.06e-15 + CPU time for cycle= 1287 11.08 sec, wall time 2.10 sec +diis-norm(errvec)=2.26736e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.57074123323999 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053057 Ecoul = 19.54329377027846 +cycle= 1288 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 1.8e-14 |ddm|= 9.1e-15 + CPU time for cycle= 1288 11.49 sec, wall time 1.90 sec +diis-norm(errvec)=2.01695e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.54329377027848 +cycle= 1289 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 2.21e-14 |ddm|= 9.1e-15 + CPU time for cycle= 1289 10.78 sec, wall time 1.79 sec +diis-norm(errvec)=2.77784e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278474 +cycle= 1290 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 1.14e-14 |ddm|= 9.1e-15 + CPU time for cycle= 1290 11.33 sec, wall time 2.23 sec +diis-norm(errvec)=1.57463e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 1291 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 1.42e-14 |ddm|= 5.88e-15 + CPU time for cycle= 1291 11.39 sec, wall time 1.89 sec +diis-norm(errvec)=2.46585e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.54329377027849 +cycle= 1292 E= -54.4011622402521 delta_E= -2.13e-14 |g|= 9.91e-15 |ddm|= 8.88e-15 + CPU time for cycle= 1292 10.62 sec, wall time 1.81 sec +diis-norm(errvec)=2.41803e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053063 Ecoul = 19.543293770278495 +cycle= 1293 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 1.57e-14 |ddm|= 7.99e-15 + CPU time for cycle= 1293 10.59 sec, wall time 1.78 sec +diis-norm(errvec)=2.53582e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.54329377027849 +cycle= 1294 E= -54.4011622402521 delta_E= 2.13e-14 |g|= 1.38e-14 |ddm|= 2.66e-15 + CPU time for cycle= 1294 10.77 sec, wall time 1.79 sec +diis-norm(errvec)=2.12543e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027849 +cycle= 1295 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 1.58e-14 |ddm|= 2.22e-15 + CPU time for cycle= 1295 11.47 sec, wall time 2.23 sec +diis-norm(errvec)=2.68281e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053057 Ecoul = 19.543293770278485 +cycle= 1296 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 1.44e-14 |ddm|= 4.66e-15 + CPU time for cycle= 1296 11.29 sec, wall time 2.12 sec +diis-norm(errvec)=1.23736e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 1297 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 1.63e-14 |ddm|= 2.92e-15 + CPU time for cycle= 1297 11.37 sec, wall time 2.08 sec +diis-norm(errvec)=2.47004e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.57074123323999 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.543293770278485 +cycle= 1298 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 9.37e-15 |ddm|= 2.66e-15 + CPU time for cycle= 1298 11.25 sec, wall time 2.08 sec +diis-norm(errvec)=1.60614e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.57074123323999 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.54329377027848 +cycle= 1299 E= -54.4011622402521 delta_E= 0 |g|= 1.71e-14 |ddm|= 6.22e-15 + CPU time for cycle= 1299 11.57 sec, wall time 2.22 sec +diis-norm(errvec)=3.31527e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.57074123323999 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278492 +cycle= 1300 E= -54.4011622402521 delta_E= 0 |g|= 1.2e-14 |ddm|= 2.89e-15 + CPU time for cycle= 1300 11.59 sec, wall time 1.89 sec +diis-norm(errvec)=2.57626e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278485 +cycle= 1301 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 1.7e-14 |ddm|= 1.13e-14 + CPU time for cycle= 1301 11.46 sec, wall time 1.95 sec +diis-norm(errvec)=2.69333e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278485 +cycle= 1302 E= -54.4011622402521 delta_E= 0 |g|= 2.32e-14 |ddm|= 8.44e-15 + CPU time for cycle= 1302 10.77 sec, wall time 1.75 sec +diis-norm(errvec)=2.77331e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278474 +cycle= 1303 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 1.94e-14 |ddm|= 7.77e-15 + CPU time for cycle= 1303 11.08 sec, wall time 1.90 sec +diis-norm(errvec)=2.24974e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.54329377027849 +cycle= 1304 E= -54.4011622402521 delta_E= 0 |g|= 1.86e-14 |ddm|= 3.77e-15 + CPU time for cycle= 1304 11.45 sec, wall time 1.90 sec +diis-norm(errvec)=2.78885e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053056 Ecoul = 19.543293770278474 +cycle= 1305 E= -54.4011622402521 delta_E= 2.84e-14 |g|= 2.11e-14 |ddm|= 4.22e-15 + CPU time for cycle= 1305 11.42 sec, wall time 1.90 sec +diis-norm(errvec)=2.0568e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053057 Ecoul = 19.543293770278474 +cycle= 1306 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 1.37e-14 |ddm|= 7.33e-15 + CPU time for cycle= 1306 11.32 sec, wall time 1.91 sec +diis-norm(errvec)=2.32598e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 1307 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 1.88e-14 |ddm|= 4e-15 + CPU time for cycle= 1307 11.60 sec, wall time 1.89 sec +diis-norm(errvec)=1.79282e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278495 +cycle= 1308 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 2.68e-14 |ddm|= 6.22e-15 + CPU time for cycle= 1308 11.66 sec, wall time 2.04 sec +diis-norm(errvec)=3.60595e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053057 Ecoul = 19.54329377027848 +cycle= 1309 E= -54.4011622402521 delta_E= 2.84e-14 |g|= 2.03e-14 |ddm|= 6.11e-15 + CPU time for cycle= 1309 11.79 sec, wall time 1.89 sec +diis-norm(errvec)=2.99738e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278485 +cycle= 1310 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 1.77e-14 |ddm|= 4.66e-15 + CPU time for cycle= 1310 11.67 sec, wall time 1.97 sec +diis-norm(errvec)=3.01918e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278474 +cycle= 1311 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 1.36e-14 |ddm|= 2.66e-15 + CPU time for cycle= 1311 11.47 sec, wall time 1.90 sec +diis-norm(errvec)=3.07219e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239992 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.543293770278495 +cycle= 1312 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 1.24e-14 |ddm|= 4.22e-15 + CPU time for cycle= 1312 11.30 sec, wall time 2.01 sec +diis-norm(errvec)=1.71213e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027849 +cycle= 1313 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 1.86e-14 |ddm|= 3.89e-15 + CPU time for cycle= 1313 11.62 sec, wall time 1.89 sec +diis-norm(errvec)=3.14514e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.54329377027849 +cycle= 1314 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 2.19e-14 |ddm|= 4.44e-15 + CPU time for cycle= 1314 11.68 sec, wall time 2.00 sec +diis-norm(errvec)=1.84044e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027847 +cycle= 1315 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 8.95e-15 |ddm|= 3e-15 + CPU time for cycle= 1315 11.68 sec, wall time 1.90 sec +diis-norm(errvec)=1.59403e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278485 +cycle= 1316 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 1.41e-14 |ddm|= 8.22e-15 + CPU time for cycle= 1316 11.43 sec, wall time 1.89 sec +diis-norm(errvec)=2.09606e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 1317 E= -54.4011622402521 delta_E= 2.84e-14 |g|= 1.7e-14 |ddm|= 6.66e-15 + CPU time for cycle= 1317 11.41 sec, wall time 2.00 sec +diis-norm(errvec)=2.17407e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041091 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041091 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278485 +cycle= 1318 E= -54.4011622402521 delta_E= 0 |g|= 2.71e-14 |ddm|= 1.49e-14 + CPU time for cycle= 1318 11.53 sec, wall time 1.92 sec +diis-norm(errvec)=3.61142e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.543293770278474 +cycle= 1319 E= -54.4011622402521 delta_E= -2.13e-14 |g|= 1.84e-14 |ddm|= 3.55e-15 + CPU time for cycle= 1319 11.62 sec, wall time 1.90 sec +diis-norm(errvec)=2.83393e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278467 +cycle= 1320 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 1.63e-14 |ddm|= 3.77e-15 + CPU time for cycle= 1320 11.43 sec, wall time 1.92 sec +diis-norm(errvec)=1.82379e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053057 Ecoul = 19.543293770278467 +cycle= 1321 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 2.38e-14 |ddm|= 3.77e-15 + CPU time for cycle= 1321 11.43 sec, wall time 1.88 sec +diis-norm(errvec)=2.70397e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239992 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053057 Ecoul = 19.54329377027847 +cycle= 1322 E= -54.4011622402521 delta_E= 0 |g|= 1.48e-14 |ddm|= 4.14e-15 + CPU time for cycle= 1322 11.51 sec, wall time 1.98 sec +diis-norm(errvec)=2.64774e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239992 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278492 +cycle= 1323 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 1.22e-14 |ddm|= 2.98e-15 + CPU time for cycle= 1323 11.19 sec, wall time 1.89 sec +diis-norm(errvec)=1.50077e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239992 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.543293770278485 +cycle= 1324 E= -54.4011622402521 delta_E= 0 |g|= 1.1e-14 |ddm|= 3.33e-15 + CPU time for cycle= 1324 11.57 sec, wall time 1.93 sec +diis-norm(errvec)=1.61912e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239992 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.543293770278485 +cycle= 1325 E= -54.4011622402521 delta_E= 0 |g|= 1.4e-14 |ddm|= 3.44e-15 + CPU time for cycle= 1325 11.59 sec, wall time 2.07 sec +diis-norm(errvec)=2.49669e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278492 +cycle= 1326 E= -54.4011622402521 delta_E= 0 |g|= 1.25e-14 |ddm|= 4.88e-15 + CPU time for cycle= 1326 11.53 sec, wall time 2.11 sec +diis-norm(errvec)=2.1399e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 1327 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 2.03e-14 |ddm|= 4.44e-15 + CPU time for cycle= 1327 11.67 sec, wall time 1.99 sec +diis-norm(errvec)=2.93119e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.54329377027848 +cycle= 1328 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 1.21e-14 |ddm|= 5.33e-15 + CPU time for cycle= 1328 11.28 sec, wall time 1.88 sec +diis-norm(errvec)=1.80497e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053057 Ecoul = 19.54329377027848 +cycle= 1329 E= -54.4011622402521 delta_E= 2.84e-14 |g|= 1.94e-14 |ddm|= 7.33e-15 + CPU time for cycle= 1329 11.57 sec, wall time 1.91 sec +diis-norm(errvec)=2.68687e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278467 +cycle= 1330 E= -54.4011622402521 delta_E= -2.84e-14 |g|= 3.29e-14 |ddm|= 8.77e-15 + CPU time for cycle= 1330 11.26 sec, wall time 2.61 sec +diis-norm(errvec)=3.60047e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278503 +cycle= 1331 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 1.43e-14 |ddm|= 1.39e-14 + CPU time for cycle= 1331 11.63 sec, wall time 2.04 sec +diis-norm(errvec)=1.89959e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027847 +cycle= 1332 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 1.7e-14 |ddm|= 7.11e-15 + CPU time for cycle= 1332 11.42 sec, wall time 1.98 sec +diis-norm(errvec)=1.84758e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053057 Ecoul = 19.543293770278478 +cycle= 1333 E= -54.4011622402521 delta_E= 2.84e-14 |g|= 1.46e-14 |ddm|= 5.55e-15 + CPU time for cycle= 1333 11.85 sec, wall time 1.93 sec +diis-norm(errvec)=2.35149e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 1334 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 1.44e-14 |ddm|= 4e-15 + CPU time for cycle= 1334 11.60 sec, wall time 1.94 sec +diis-norm(errvec)=1.40379e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278495 +cycle= 1335 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 1.99e-14 |ddm|= 7.55e-15 + CPU time for cycle= 1335 11.69 sec, wall time 2.25 sec +diis-norm(errvec)=1.62652e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 1336 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 7.35e-15 |ddm|= 6.33e-15 + CPU time for cycle= 1336 11.70 sec, wall time 2.23 sec +diis-norm(errvec)=2.59989e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278474 +cycle= 1337 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 1.25e-14 |ddm|= 4.88e-15 + CPU time for cycle= 1337 11.36 sec, wall time 1.83 sec +diis-norm(errvec)=3.12914e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.543293770278478 +cycle= 1338 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 1.21e-14 |ddm|= 6.33e-15 + CPU time for cycle= 1338 11.33 sec, wall time 1.88 sec +diis-norm(errvec)=1.79789e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278474 +cycle= 1339 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 1.48e-14 |ddm|= 8.1e-15 + CPU time for cycle= 1339 11.73 sec, wall time 2.59 sec +diis-norm(errvec)=1.63347e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239992 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053056 Ecoul = 19.543293770278467 +cycle= 1340 E= -54.4011622402521 delta_E= 2.13e-14 |g|= 3.29e-14 |ddm|= 5.33e-15 + CPU time for cycle= 1340 11.55 sec, wall time 1.96 sec +diis-norm(errvec)=2.80318e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053063 Ecoul = 19.543293770278495 +cycle= 1341 E= -54.4011622402521 delta_E= -4.26e-14 |g|= 9.22e-15 |ddm|= 7.88e-15 + CPU time for cycle= 1341 11.72 sec, wall time 1.99 sec +diis-norm(errvec)=1.57191e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278492 +cycle= 1342 E= -54.4011622402521 delta_E= 4.26e-14 |g|= 1.2e-14 |ddm|= 6.22e-15 + CPU time for cycle= 1342 11.64 sec, wall time 1.95 sec +diis-norm(errvec)=2.0539e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027849 +cycle= 1343 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 1.65e-14 |ddm|= 6.11e-15 + CPU time for cycle= 1343 11.45 sec, wall time 1.93 sec +diis-norm(errvec)=1.70618e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.54329377027848 +cycle= 1344 E= -54.4011622402521 delta_E= -2.13e-14 |g|= 2.87e-14 |ddm|= 3.33e-15 + CPU time for cycle= 1344 11.61 sec, wall time 1.92 sec +diis-norm(errvec)=3.06645e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278503 +cycle= 1345 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 1.44e-14 |ddm|= 5.11e-15 + CPU time for cycle= 1345 11.51 sec, wall time 1.88 sec +diis-norm(errvec)=1.85906e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.14062899492049 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.54329377027849 +cycle= 1346 E= -54.4011622402521 delta_E= 0 |g|= 6.21e-15 |ddm|= 6.22e-15 + CPU time for cycle= 1346 11.57 sec, wall time 1.97 sec +diis-norm(errvec)=1.64171e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.14062899492049 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278495 +cycle= 1347 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 2.14e-14 |ddm|= 3.33e-15 + CPU time for cycle= 1347 11.50 sec, wall time 1.94 sec +diis-norm(errvec)=3.69022e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041091 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041091 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.5432937702785 +cycle= 1348 E= -54.4011622402521 delta_E= 0 |g|= 1.45e-14 |ddm|= 6.99e-15 + CPU time for cycle= 1348 11.56 sec, wall time 1.92 sec +diis-norm(errvec)=3.61817e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.57074123323999 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027849 +cycle= 1349 E= -54.4011622402521 delta_E= 2.13e-14 |g|= 2.75e-14 |ddm|= 8.88e-15 + CPU time for cycle= 1349 11.55 sec, wall time 1.95 sec +diis-norm(errvec)=3.8945e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.57074123323999 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278485 +cycle= 1350 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 1.56e-14 |ddm|= 3.3e-15 + CPU time for cycle= 1350 11.60 sec, wall time 2.37 sec +diis-norm(errvec)=2.89873e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278492 +cycle= 1351 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 1.43e-14 |ddm|= 7.99e-15 + CPU time for cycle= 1351 11.56 sec, wall time 1.86 sec +diis-norm(errvec)=2.96193e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278492 +cycle= 1352 E= -54.4011622402521 delta_E= 0 |g|= 1.82e-14 |ddm|= 2.89e-15 + CPU time for cycle= 1352 11.72 sec, wall time 2.72 sec +diis-norm(errvec)=2.08931e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.57074123323999 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053057 Ecoul = 19.543293770278485 +cycle= 1353 E= -54.4011622402521 delta_E= 0 |g|= 1.88e-14 |ddm|= 1.42e-14 + CPU time for cycle= 1353 11.35 sec, wall time 1.87 sec +diis-norm(errvec)=1.79497e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094148 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278485 +cycle= 1354 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 1.81e-14 |ddm|= 2.66e-15 + CPU time for cycle= 1354 11.53 sec, wall time 2.54 sec +diis-norm(errvec)=1.68438e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.543293770278485 +cycle= 1355 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 1.69e-14 |ddm|= 2.23e-15 + CPU time for cycle= 1355 11.62 sec, wall time 1.92 sec +diis-norm(errvec)=2.46305e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053064 Ecoul = 19.543293770278513 +cycle= 1356 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 9.67e-15 |ddm|= 3.33e-15 + CPU time for cycle= 1356 11.51 sec, wall time 1.97 sec +diis-norm(errvec)=1.65714e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278478 +cycle= 1357 E= -54.4011622402521 delta_E= 2.84e-14 |g|= 1.26e-14 |ddm|= 1.29e-14 + CPU time for cycle= 1357 11.59 sec, wall time 1.90 sec +diis-norm(errvec)=1.67532e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 1358 E= -54.4011622402521 delta_E= 0 |g|= 2.01e-14 |ddm|= 8.33e-15 + CPU time for cycle= 1358 11.59 sec, wall time 1.93 sec +diis-norm(errvec)=2.07449e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.54329377027848 +cycle= 1359 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 2.76e-14 |ddm|= 8.88e-15 + CPU time for cycle= 1359 11.54 sec, wall time 1.88 sec +diis-norm(errvec)=3.23979e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.54329377027848 +cycle= 1360 E= -54.4011622402521 delta_E= 0 |g|= 1.22e-14 |ddm|= 4.33e-15 + CPU time for cycle= 1360 11.66 sec, wall time 2.05 sec +diis-norm(errvec)=1.68839e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.54329377027849 +cycle= 1361 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 1.3e-14 |ddm|= 4.22e-15 + CPU time for cycle= 1361 11.49 sec, wall time 2.00 sec +diis-norm(errvec)=2.76177e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.543293770278474 +cycle= 1362 E= -54.4011622402521 delta_E= 0 |g|= 1.98e-14 |ddm|= 3.11e-15 + CPU time for cycle= 1362 11.66 sec, wall time 2.00 sec +diis-norm(errvec)=2.53337e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278485 +cycle= 1363 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 6.71e-15 |ddm|= 8.55e-15 + CPU time for cycle= 1363 11.51 sec, wall time 1.99 sec +diis-norm(errvec)=1.96028e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.543293770278492 +cycle= 1364 E= -54.4011622402521 delta_E= 2.84e-14 |g|= 8.99e-15 |ddm|= 5.55e-15 + CPU time for cycle= 1364 11.78 sec, wall time 1.95 sec +diis-norm(errvec)=2.3174e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278485 +cycle= 1365 E= -54.4011622402521 delta_E= -2.84e-14 |g|= 1.32e-14 |ddm|= 5.66e-15 + CPU time for cycle= 1365 11.47 sec, wall time 1.92 sec +diis-norm(errvec)=4.39053e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053056 Ecoul = 19.543293770278467 +cycle= 1366 E= -54.4011622402521 delta_E= 4.26e-14 |g|= 2.16e-14 |ddm|= 8.1e-15 + CPU time for cycle= 1366 11.50 sec, wall time 1.98 sec +diis-norm(errvec)=3.98586e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.5432937702785 +cycle= 1367 E= -54.4011622402521 delta_E= -2.84e-14 |g|= 9.84e-15 |ddm|= 1.09e-14 + CPU time for cycle= 1367 11.48 sec, wall time 1.93 sec +diis-norm(errvec)=1.15383e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.54329377027849 +cycle= 1368 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 7.77e-15 |ddm|= 7.99e-15 + CPU time for cycle= 1368 11.57 sec, wall time 1.98 sec +diis-norm(errvec)=2.31821e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053064 Ecoul = 19.543293770278492 +cycle= 1369 E= -54.4011622402521 delta_E= -2.13e-14 |g|= 1.26e-14 |ddm|= 5.11e-15 + CPU time for cycle= 1369 11.64 sec, wall time 1.92 sec +diis-norm(errvec)=1.52824e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094148 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278495 +cycle= 1370 E= -54.4011622402521 delta_E= 2.84e-14 |g|= 1.79e-14 |ddm|= 1.09e-14 + CPU time for cycle= 1370 11.53 sec, wall time 1.93 sec +diis-norm(errvec)=2.13524e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278485 +cycle= 1371 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 2.09e-14 |ddm|= 4.11e-15 + CPU time for cycle= 1371 11.65 sec, wall time 1.96 sec +diis-norm(errvec)=3.08656e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053057 Ecoul = 19.54329377027848 +cycle= 1372 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 1.43e-14 |ddm|= 6.33e-15 + CPU time for cycle= 1372 11.53 sec, wall time 1.96 sec +diis-norm(errvec)=1.76901e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.543293770278485 +cycle= 1373 E= -54.4011622402521 delta_E= -2.84e-14 |g|= 2.49e-14 |ddm|= 4.44e-15 + CPU time for cycle= 1373 11.59 sec, wall time 1.98 sec +diis-norm(errvec)=2.86798e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053057 Ecoul = 19.54329377027848 +cycle= 1374 E= -54.4011622402521 delta_E= 2.84e-14 |g|= 1.29e-14 |ddm|= 5.33e-15 + CPU time for cycle= 1374 11.69 sec, wall time 1.97 sec +diis-norm(errvec)=2.23979e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027849 +cycle= 1375 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 2.86e-14 |ddm|= 3.77e-15 + CPU time for cycle= 1375 11.53 sec, wall time 1.91 sec +diis-norm(errvec)=2.92126e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.5432937702785 +cycle= 1376 E= -54.4011622402521 delta_E= -2.13e-14 |g|= 1.75e-14 |ddm|= 2.89e-15 + CPU time for cycle= 1376 11.68 sec, wall time 2.18 sec +diis-norm(errvec)=1.53135e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239992 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027849 +cycle= 1377 E= -54.4011622402521 delta_E= 2.13e-14 |g|= 8.49e-15 |ddm|= 2.44e-15 + CPU time for cycle= 1377 11.65 sec, wall time 2.03 sec +diis-norm(errvec)=1.66087e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 1378 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 2.3e-14 |ddm|= 2e-15 + CPU time for cycle= 1378 11.40 sec, wall time 1.95 sec +diis-norm(errvec)=3.03638e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239992 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278485 +cycle= 1379 E= -54.4011622402521 delta_E= 0 |g|= 7.16e-15 |ddm|= 2.66e-15 + CPU time for cycle= 1379 11.76 sec, wall time 1.93 sec +diis-norm(errvec)=2.4527e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239992 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 1380 E= -54.4011622402521 delta_E= 0 |g|= 1.2e-14 |ddm|= 5.77e-15 + CPU time for cycle= 1380 11.74 sec, wall time 1.96 sec +diis-norm(errvec)=2.03904e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.54329377027849 +cycle= 1381 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 1.73e-14 |ddm|= 5.33e-15 + CPU time for cycle= 1381 11.34 sec, wall time 1.88 sec +diis-norm(errvec)=1.62978e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.543293770278495 +cycle= 1382 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 2.63e-14 |ddm|= 3.66e-15 + CPU time for cycle= 1382 11.75 sec, wall time 2.52 sec +diis-norm(errvec)=3.69059e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278492 +cycle= 1383 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 1.58e-14 |ddm|= 6.11e-15 + CPU time for cycle= 1383 11.70 sec, wall time 2.12 sec +diis-norm(errvec)=2.77463e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053056 Ecoul = 19.543293770278478 +cycle= 1384 E= -54.4011622402521 delta_E= 4.26e-14 |g|= 1.33e-14 |ddm|= 4.44e-15 + CPU time for cycle= 1384 11.69 sec, wall time 2.11 sec +diis-norm(errvec)=1.58956e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278495 +cycle= 1385 E= -54.4011622402521 delta_E= -4.26e-14 |g|= 1.24e-14 |ddm|= 7.55e-15 + CPU time for cycle= 1385 11.74 sec, wall time 1.95 sec +diis-norm(errvec)=1.45125e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.54329377027848 +cycle= 1386 E= -54.4011622402521 delta_E= 0 |g|= 1.49e-14 |ddm|= 5.77e-15 + CPU time for cycle= 1386 11.74 sec, wall time 2.04 sec +diis-norm(errvec)=2.92326e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278485 +cycle= 1387 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 8.47e-15 |ddm|= 4.66e-15 + CPU time for cycle= 1387 11.74 sec, wall time 1.93 sec +diis-norm(errvec)=1.86612e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027849 +cycle= 1388 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 1.93e-14 |ddm|= 4.22e-15 + CPU time for cycle= 1388 11.52 sec, wall time 1.92 sec +diis-norm(errvec)=9.61793e-15 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278485 +cycle= 1389 E= -54.4011622402521 delta_E= -3.55e-14 |g|= 1.13e-14 |ddm|= 2.22e-15 + CPU time for cycle= 1389 11.62 sec, wall time 2.04 sec +diis-norm(errvec)=1.99858e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278495 +cycle= 1390 E= -54.4011622402521 delta_E= 4.26e-14 |g|= 6.77e-15 |ddm|= 6.33e-15 + CPU time for cycle= 1390 11.38 sec, wall time 2.02 sec +diis-norm(errvec)=1.11315e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094148 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.54329377027849 +cycle= 1391 E= -54.4011622402521 delta_E= -3.55e-14 |g|= 3.15e-14 |ddm|= 6.33e-15 + CPU time for cycle= 1391 11.19 sec, wall time 1.80 sec +diis-norm(errvec)=4.32457e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.543293770278478 +cycle= 1392 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 2.71e-14 |ddm|= 1.29e-14 + CPU time for cycle= 1392 11.76 sec, wall time 2.48 sec +diis-norm(errvec)=4.69695e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278495 +cycle= 1393 E= -54.4011622402521 delta_E= 0 |g|= 2.4e-14 |ddm|= 1.18e-14 + CPU time for cycle= 1393 11.65 sec, wall time 2.04 sec +diis-norm(errvec)=2.73185e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278492 +cycle= 1394 E= -54.4011622402521 delta_E= 0 |g|= 1.21e-14 |ddm|= 9.99e-15 + CPU time for cycle= 1394 11.50 sec, wall time 1.95 sec +diis-norm(errvec)=1.84006e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 1395 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 1.22e-14 |ddm|= 3.33e-15 + CPU time for cycle= 1395 12.05 sec, wall time 2.09 sec +diis-norm(errvec)=2.64513e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278495 +cycle= 1396 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 3.08e-14 |ddm|= 4.77e-15 + CPU time for cycle= 1396 11.72 sec, wall time 1.96 sec +diis-norm(errvec)=4.73476e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053057 Ecoul = 19.54329377027848 +cycle= 1397 E= -54.4011622402521 delta_E= 2.84e-14 |g|= 2.09e-14 |ddm|= 1.29e-14 + CPU time for cycle= 1397 11.57 sec, wall time 1.94 sec +diis-norm(errvec)=2.11149e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027849 +cycle= 1398 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 1.64e-14 |ddm|= 2.89e-15 + CPU time for cycle= 1398 11.66 sec, wall time 1.97 sec +diis-norm(errvec)=2.34489e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027849 +cycle= 1399 E= -54.4011622402521 delta_E= 0 |g|= 2.94e-14 |ddm|= 4e-15 + CPU time for cycle= 1399 11.64 sec, wall time 2.00 sec +diis-norm(errvec)=3.98643e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278474 +cycle= 1400 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 9.95e-15 |ddm|= 4.66e-15 + CPU time for cycle= 1400 11.51 sec, wall time 1.97 sec +diis-norm(errvec)=2.30397e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.54329377027848 +cycle= 1401 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 1.42e-14 |ddm|= 5.77e-15 + CPU time for cycle= 1401 11.55 sec, wall time 1.90 sec +diis-norm(errvec)=2.08056e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053063 Ecoul = 19.543293770278495 +cycle= 1402 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 8.58e-15 |ddm|= 2.44e-15 + CPU time for cycle= 1402 11.58 sec, wall time 2.22 sec +diis-norm(errvec)=1.77139e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053063 Ecoul = 19.543293770278503 +cycle= 1403 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 1.21e-14 |ddm|= 4.44e-15 + CPU time for cycle= 1403 11.57 sec, wall time 2.02 sec +diis-norm(errvec)=2.19441e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053057 Ecoul = 19.543293770278474 +cycle= 1404 E= -54.4011622402521 delta_E= 2.84e-14 |g|= 1.19e-14 |ddm|= 2.22e-15 + CPU time for cycle= 1404 11.62 sec, wall time 1.98 sec +diis-norm(errvec)=1.99472e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920494 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278495 +cycle= 1405 E= -54.4011622402521 delta_E= -2.13e-14 |g|= 2.83e-14 |ddm|= 5.11e-15 + CPU time for cycle= 1405 11.78 sec, wall time 2.08 sec +diis-norm(errvec)=2.58962e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278495 +cycle= 1406 E= -54.4011622402521 delta_E= 0 |g|= 2.3e-14 |ddm|= 3.33e-15 + CPU time for cycle= 1406 11.81 sec, wall time 2.12 sec +diis-norm(errvec)=3.2154e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.54329377027849 +cycle= 1407 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 1.25e-14 |ddm|= 2.66e-15 + CPU time for cycle= 1407 11.77 sec, wall time 1.99 sec +diis-norm(errvec)=1.86795e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278495 +cycle= 1408 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 1.11e-14 |ddm|= 8.44e-15 + CPU time for cycle= 1408 11.54 sec, wall time 2.10 sec +diis-norm(errvec)=1.99873e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278492 +cycle= 1409 E= -54.4011622402521 delta_E= 0 |g|= 2.8e-14 |ddm|= 8.44e-15 + CPU time for cycle= 1409 11.74 sec, wall time 2.17 sec +diis-norm(errvec)=4.49384e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.57074123323999 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027849 +cycle= 1410 E= -54.4011622402521 delta_E= 2.13e-14 |g|= 1.31e-14 |ddm|= 4.33e-15 + CPU time for cycle= 1410 11.82 sec, wall time 2.05 sec +diis-norm(errvec)=2.02389e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.57074123323999 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.543293770278485 +cycle= 1411 E= -54.4011622402521 delta_E= -2.13e-14 |g|= 1.34e-14 |ddm|= 4.44e-15 + CPU time for cycle= 1411 11.78 sec, wall time 2.22 sec +diis-norm(errvec)=1.37623e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.57074123323999 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.54329377027849 +cycle= 1412 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 1.34e-14 |ddm|= 5.88e-15 + CPU time for cycle= 1412 11.77 sec, wall time 1.98 sec +diis-norm(errvec)=2.71799e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.57074123323999 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053063 Ecoul = 19.543293770278492 +cycle= 1413 E= -54.4011622402521 delta_E= -2.13e-14 |g|= 9.96e-15 |ddm|= 7.55e-15 + CPU time for cycle= 1413 11.75 sec, wall time 2.20 sec +diis-norm(errvec)=1.26976e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.57074123323999 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.543293770278485 +cycle= 1414 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 1.47e-14 |ddm|= 7.77e-15 + CPU time for cycle= 1414 11.58 sec, wall time 1.92 sec +diis-norm(errvec)=1.66857e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.57074123323999 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.543293770278495 +cycle= 1415 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 1.29e-14 |ddm|= 8.88e-15 + CPU time for cycle= 1415 11.69 sec, wall time 2.16 sec +diis-norm(errvec)=8.74121e-15 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.57074123323999 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053056 Ecoul = 19.543293770278474 +cycle= 1416 E= -54.4011622402521 delta_E= 2.13e-14 |g|= 1.21e-14 |ddm|= 3.22e-15 + CPU time for cycle= 1416 11.68 sec, wall time 1.96 sec +diis-norm(errvec)=2.34221e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094153 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027849 +cycle= 1417 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 1.26e-14 |ddm|= 5.77e-15 + CPU time for cycle= 1417 11.73 sec, wall time 1.98 sec +diis-norm(errvec)=1.64828e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.54329377027849 +cycle= 1418 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 1.07e-14 |ddm|= 6.22e-15 + CPU time for cycle= 1418 11.70 sec, wall time 2.01 sec +diis-norm(errvec)=1.87355e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278503 +cycle= 1419 E= -54.4011622402521 delta_E= 0 |g|= 2.21e-14 |ddm|= 5.11e-15 + CPU time for cycle= 1419 11.71 sec, wall time 2.07 sec +diis-norm(errvec)=2.20158e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.54329377027849 +cycle= 1420 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 1.87e-14 |ddm|= 4.88e-15 + CPU time for cycle= 1420 11.58 sec, wall time 1.89 sec +diis-norm(errvec)=2.9704e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420089 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278485 +cycle= 1421 E= -54.4011622402521 delta_E= 2.13e-14 |g|= 1.19e-14 |ddm|= 4.88e-15 + CPU time for cycle= 1421 11.71 sec, wall time 1.95 sec +diis-norm(errvec)=2.20072e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278474 +cycle= 1422 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 1.18e-14 |ddm|= 5.33e-15 + CPU time for cycle= 1422 11.75 sec, wall time 2.01 sec +diis-norm(errvec)=1.70309e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.54329377027849 +cycle= 1423 E= -54.4011622402521 delta_E= 0 |g|= 1.44e-14 |ddm|= 7.55e-15 + CPU time for cycle= 1423 11.66 sec, wall time 1.98 sec +diis-norm(errvec)=2.15192e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053057 Ecoul = 19.54329377027848 +cycle= 1424 E= -54.4011622402521 delta_E= 2.13e-14 |g|= 1.17e-14 |ddm|= 5.77e-15 + CPU time for cycle= 1424 11.75 sec, wall time 2.04 sec +diis-norm(errvec)=1.66441e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 1425 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 1.52e-14 |ddm|= 1.78e-15 + CPU time for cycle= 1425 11.65 sec, wall time 2.04 sec +diis-norm(errvec)=2.14824e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027849 +cycle= 1426 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 1.75e-14 |ddm|= 4.88e-15 + CPU time for cycle= 1426 11.55 sec, wall time 1.97 sec +diis-norm(errvec)=1.71415e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 1427 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 2.03e-14 |ddm|= 4.22e-15 + CPU time for cycle= 1427 11.37 sec, wall time 1.84 sec +diis-norm(errvec)=2.51722e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053056 Ecoul = 19.543293770278474 +cycle= 1428 E= -54.4011622402521 delta_E= 2.13e-14 |g|= 1.48e-14 |ddm|= 5.11e-15 + CPU time for cycle= 1428 11.67 sec, wall time 2.51 sec +diis-norm(errvec)=1.83178e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278485 +cycle= 1429 E= -54.4011622402521 delta_E= -2.13e-14 |g|= 1.81e-14 |ddm|= 2.89e-15 + CPU time for cycle= 1429 11.75 sec, wall time 1.93 sec +diis-norm(errvec)=2.25484e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278492 +cycle= 1430 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 1.74e-14 |ddm|= 8.88e-15 + CPU time for cycle= 1430 11.76 sec, wall time 2.29 sec +diis-norm(errvec)=2.50128e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278478 +cycle= 1431 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 2.04e-14 |ddm|= 1.09e-14 + CPU time for cycle= 1431 11.65 sec, wall time 2.03 sec +diis-norm(errvec)=2.44121e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278485 +cycle= 1432 E= -54.4011622402521 delta_E= -2.84e-14 |g|= 9.93e-15 |ddm|= 3.89e-15 + CPU time for cycle= 1432 11.74 sec, wall time 2.50 sec +diis-norm(errvec)=1.84719e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.54329377027848 +cycle= 1433 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 1.49e-14 |ddm|= 4.66e-15 + CPU time for cycle= 1433 11.97 sec, wall time 2.35 sec +diis-norm(errvec)=2.26508e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.54329377027849 +cycle= 1434 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 1.88e-14 |ddm|= 4.22e-15 + CPU time for cycle= 1434 11.77 sec, wall time 1.94 sec +diis-norm(errvec)=3.03945e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 1435 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 1.64e-14 |ddm|= 4.66e-15 + CPU time for cycle= 1435 11.77 sec, wall time 2.40 sec +diis-norm(errvec)=3.2142e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053063 Ecoul = 19.543293770278495 +cycle= 1436 E= -54.4011622402521 delta_E= -2.84e-14 |g|= 1.27e-14 |ddm|= 3.33e-15 + CPU time for cycle= 1436 12.02 sec, wall time 2.15 sec +diis-norm(errvec)=2.42222e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 1437 E= -54.4011622402521 delta_E= 2.84e-14 |g|= 1.34e-14 |ddm|= 3.77e-15 + CPU time for cycle= 1437 11.46 sec, wall time 2.20 sec +diis-norm(errvec)=1.73705e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278495 +cycle= 1438 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 2.01e-14 |ddm|= 6.33e-15 + CPU time for cycle= 1438 11.63 sec, wall time 2.40 sec +diis-norm(errvec)=2.85383e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278485 +cycle= 1439 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 9.12e-15 |ddm|= 2.22e-15 + CPU time for cycle= 1439 11.54 sec, wall time 2.35 sec +diis-norm(errvec)=1.93882e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278485 +cycle= 1440 E= -54.4011622402521 delta_E= 0 |g|= 1e-14 |ddm|= 4.22e-15 + CPU time for cycle= 1440 11.76 sec, wall time 1.90 sec +diis-norm(errvec)=1.56495e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278495 +cycle= 1441 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 8.49e-15 |ddm|= 6.66e-15 + CPU time for cycle= 1441 11.61 sec, wall time 2.68 sec +diis-norm(errvec)=1.71813e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027849 +cycle= 1442 E= -54.4011622402521 delta_E= 2.13e-14 |g|= 1.87e-14 |ddm|= 4.11e-15 + CPU time for cycle= 1442 11.81 sec, wall time 2.15 sec +diis-norm(errvec)=2.50218e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.57074123323999 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053054 Ecoul = 19.543293770278474 +cycle= 1443 E= -54.4011622402521 delta_E= 2.84e-14 |g|= 1.74e-14 |ddm|= 3.77e-15 + CPU time for cycle= 1443 11.74 sec, wall time 1.96 sec +diis-norm(errvec)=1.86716e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.543293770278485 +cycle= 1444 E= -54.4011622402521 delta_E= -4.97e-14 |g|= 2.05e-14 |ddm|= 6.22e-15 + CPU time for cycle= 1444 11.54 sec, wall time 2.00 sec +diis-norm(errvec)=3.40891e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 1445 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 1.41e-14 |ddm|= 7.55e-15 + CPU time for cycle= 1445 11.71 sec, wall time 1.92 sec +diis-norm(errvec)=2.60821e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 1446 E= -54.4011622402521 delta_E= 0 |g|= 6.66e-15 |ddm|= 7.99e-15 + CPU time for cycle= 1446 11.69 sec, wall time 2.03 sec +diis-norm(errvec)=1.8742e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027849 +cycle= 1447 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 8.41e-15 |ddm|= 6e-15 + CPU time for cycle= 1447 11.48 sec, wall time 1.85 sec +diis-norm(errvec)=1.85884e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278485 +cycle= 1448 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 1.32e-14 |ddm|= 2.66e-15 + CPU time for cycle= 1448 11.08 sec, wall time 1.80 sec +diis-norm(errvec)=2.00096e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027849 +cycle= 1449 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 1.79e-14 |ddm|= 9.55e-15 + CPU time for cycle= 1449 11.13 sec, wall time 1.88 sec +diis-norm(errvec)=2.04922e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278478 +cycle= 1450 E= -54.4011622402521 delta_E= -3.55e-14 |g|= 2.65e-14 |ddm|= 8.1e-15 + CPU time for cycle= 1450 11.05 sec, wall time 1.81 sec +diis-norm(errvec)=3.15163e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.54329377027849 +cycle= 1451 E= -54.4011622402521 delta_E= 2.13e-14 |g|= 9.94e-15 |ddm|= 4.88e-15 + CPU time for cycle= 1451 10.68 sec, wall time 2.66 sec +diis-norm(errvec)=1.88162e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.543293770278485 +cycle= 1452 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 1.89e-14 |ddm|= 4e-15 + CPU time for cycle= 1452 11.26 sec, wall time 1.74 sec +diis-norm(errvec)=2.57329e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 1453 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 2.7e-14 |ddm|= 3.77e-15 + CPU time for cycle= 1453 10.86 sec, wall time 1.88 sec +diis-norm(errvec)=2.68366e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278478 +cycle= 1454 E= -54.4011622402521 delta_E= 0 |g|= 1.44e-14 |ddm|= 2.22e-15 + CPU time for cycle= 1454 11.42 sec, wall time 2.73 sec +diis-norm(errvec)=1.76254e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278495 +cycle= 1455 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 9.94e-15 |ddm|= 5.77e-15 + CPU time for cycle= 1455 11.79 sec, wall time 2.18 sec +diis-norm(errvec)=2.18451e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278492 +cycle= 1456 E= -54.4011622402521 delta_E= 0 |g|= 1.1e-14 |ddm|= 1.67e-15 + CPU time for cycle= 1456 11.84 sec, wall time 2.15 sec +diis-norm(errvec)=1.61709e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278474 +cycle= 1457 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 1.1e-14 |ddm|= 1.04e-14 + CPU time for cycle= 1457 11.61 sec, wall time 1.96 sec +diis-norm(errvec)=1.20372e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053057 Ecoul = 19.543293770278474 +cycle= 1458 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 8.32e-15 |ddm|= 1.94e-15 + CPU time for cycle= 1458 11.70 sec, wall time 2.69 sec +diis-norm(errvec)=2.83523e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278485 +cycle= 1459 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 9.5e-15 |ddm|= 2.33e-15 + CPU time for cycle= 1459 11.94 sec, wall time 2.16 sec +diis-norm(errvec)=1.95329e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053063 Ecoul = 19.5432937702785 +cycle= 1460 E= -54.4011622402521 delta_E= -2.84e-14 |g|= 1.31e-14 |ddm|= 3.77e-15 + CPU time for cycle= 1460 11.64 sec, wall time 1.89 sec +diis-norm(errvec)=2.41217e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278478 +cycle= 1461 E= -54.4011622402521 delta_E= 2.84e-14 |g|= 1.02e-14 |ddm|= 5.11e-15 + CPU time for cycle= 1461 11.77 sec, wall time 1.99 sec +diis-norm(errvec)=1.29894e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.54329377027849 +cycle= 1462 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 1.79e-14 |ddm|= 5.55e-15 + CPU time for cycle= 1462 11.75 sec, wall time 1.91 sec +diis-norm(errvec)=2.94888e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 1463 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 9.88e-15 |ddm|= 7.22e-15 + CPU time for cycle= 1463 11.66 sec, wall time 1.98 sec +diis-norm(errvec)=1.92563e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278478 +cycle= 1464 E= -54.4011622402521 delta_E= -2.84e-14 |g|= 3.39e-14 |ddm|= 5.33e-15 + CPU time for cycle= 1464 11.62 sec, wall time 1.93 sec +diis-norm(errvec)=3.24388e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053063 Ecoul = 19.543293770278503 +cycle= 1465 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 2.34e-14 |ddm|= 1.04e-14 + CPU time for cycle= 1465 11.55 sec, wall time 1.87 sec +diis-norm(errvec)=3.08714e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.54329377027848 +cycle= 1466 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 9.76e-15 |ddm|= 1.04e-14 + CPU time for cycle= 1466 11.01 sec, wall time 1.86 sec +diis-norm(errvec)=2.41599e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.54329377027848 +cycle= 1467 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 1.93e-14 |ddm|= 7.11e-15 + CPU time for cycle= 1467 11.34 sec, wall time 1.90 sec +diis-norm(errvec)=2.42809e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278492 +cycle= 1468 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 1.48e-14 |ddm|= 4.22e-15 + CPU time for cycle= 1468 11.51 sec, wall time 1.90 sec +diis-norm(errvec)=2.92011e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027849 +cycle= 1469 E= -54.4011622402521 delta_E= 2.13e-14 |g|= 2.08e-14 |ddm|= 2.66e-15 + CPU time for cycle= 1469 11.92 sec, wall time 2.58 sec +diis-norm(errvec)=1.96572e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920494 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027847 +cycle= 1470 E= -54.4011622402521 delta_E= -2.13e-14 |g|= 2.64e-14 |ddm|= 3.33e-15 + CPU time for cycle= 1470 11.62 sec, wall time 1.86 sec +diis-norm(errvec)=2.6034e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278478 +cycle= 1471 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 1.77e-14 |ddm|= 2.66e-15 + CPU time for cycle= 1471 11.24 sec, wall time 1.87 sec +diis-norm(errvec)=2.61227e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041095 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041095 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278495 +cycle= 1472 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 1.65e-14 |ddm|= 8.99e-15 + CPU time for cycle= 1472 11.38 sec, wall time 2.35 sec +diis-norm(errvec)=1.63218e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420089 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920494 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053057 Ecoul = 19.543293770278474 +cycle= 1473 E= -54.4011622402521 delta_E= 2.13e-14 |g|= 1.19e-14 |ddm|= 1.18e-14 + CPU time for cycle= 1473 11.61 sec, wall time 1.89 sec +diis-norm(errvec)=2.05851e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041095 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041095 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920494 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278467 +cycle= 1474 E= -54.4011622402521 delta_E= -2.13e-14 |g|= 1.42e-14 |ddm|= 5.33e-15 + CPU time for cycle= 1474 11.46 sec, wall time 1.94 sec +diis-norm(errvec)=1.27754e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027849 +cycle= 1475 E= -54.4011622402521 delta_E= 2.13e-14 |g|= 2.92e-14 |ddm|= 6.44e-15 + CPU time for cycle= 1475 11.77 sec, wall time 2.02 sec +diis-norm(errvec)=2.67662e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 1476 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 2.24e-14 |ddm|= 9.33e-15 + CPU time for cycle= 1476 11.36 sec, wall time 1.86 sec +diis-norm(errvec)=3.15666e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278474 +cycle= 1477 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 1.15e-14 |ddm|= 1.58e-14 + CPU time for cycle= 1477 11.78 sec, wall time 2.03 sec +diis-norm(errvec)=2.11155e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053057 Ecoul = 19.54329377027848 +cycle= 1478 E= -54.4011622402521 delta_E= 2.13e-14 |g|= 1.12e-14 |ddm|= 7.55e-15 + CPU time for cycle= 1478 11.64 sec, wall time 1.96 sec +diis-norm(errvec)=2.56922e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.54329377027849 +cycle= 1479 E= -54.4011622402521 delta_E= -2.13e-14 |g|= 1.47e-14 |ddm|= 1.13e-14 + CPU time for cycle= 1479 11.67 sec, wall time 1.90 sec +diis-norm(errvec)=2.3551e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053063 Ecoul = 19.5432937702785 +cycle= 1480 E= -54.4011622402521 delta_E= -2.13e-14 |g|= 1.91e-14 |ddm|= 5.77e-15 + CPU time for cycle= 1480 11.67 sec, wall time 2.01 sec +diis-norm(errvec)=2.28747e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053057 Ecoul = 19.543293770278478 +cycle= 1481 E= -54.4011622402521 delta_E= 4.26e-14 |g|= 1.53e-14 |ddm|= 2.89e-15 + CPU time for cycle= 1481 11.62 sec, wall time 1.93 sec +diis-norm(errvec)=1.79742e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.54329377027848 +cycle= 1482 E= -54.4011622402521 delta_E= -2.84e-14 |g|= 2.57e-14 |ddm|= 3.66e-15 + CPU time for cycle= 1482 11.56 sec, wall time 1.99 sec +diis-norm(errvec)=3.9528e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.543293770278492 +cycle= 1483 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 8.57e-15 |ddm|= 6.22e-15 + CPU time for cycle= 1483 11.67 sec, wall time 1.98 sec +diis-norm(errvec)=1.21761e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053056 Ecoul = 19.543293770278474 +cycle= 1484 E= -54.4011622402521 delta_E= 2.13e-14 |g|= 1.48e-14 |ddm|= 5.33e-15 + CPU time for cycle= 1484 11.71 sec, wall time 1.96 sec +diis-norm(errvec)=1.83484e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278495 +cycle= 1485 E= -54.4011622402521 delta_E= -3.55e-14 |g|= 1.96e-14 |ddm|= 8.66e-15 + CPU time for cycle= 1485 11.67 sec, wall time 1.96 sec +diis-norm(errvec)=2.57205e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278485 +cycle= 1486 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 1.91e-14 |ddm|= 7.55e-15 + CPU time for cycle= 1486 11.81 sec, wall time 2.00 sec +diis-norm(errvec)=2.83415e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.57074123323999 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053056 Ecoul = 19.543293770278467 +cycle= 1487 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 1.31e-14 |ddm|= 9.99e-15 + CPU time for cycle= 1487 11.68 sec, wall time 1.98 sec +diis-norm(errvec)=3.10913e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278485 +cycle= 1488 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 1.3e-14 |ddm|= 2e-15 + CPU time for cycle= 1488 11.81 sec, wall time 2.05 sec +diis-norm(errvec)=1.59289e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.54329377027849 +cycle= 1489 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 1.21e-14 |ddm|= 3.11e-15 + CPU time for cycle= 1489 11.72 sec, wall time 1.98 sec +diis-norm(errvec)=2.39679e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278485 +cycle= 1490 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 1.43e-14 |ddm|= 2.89e-15 + CPU time for cycle= 1490 11.48 sec, wall time 2.03 sec +diis-norm(errvec)=1.70544e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053057 Ecoul = 19.543293770278478 +cycle= 1491 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 1.01e-14 |ddm|= 1.2e-14 + CPU time for cycle= 1491 11.71 sec, wall time 2.01 sec +diis-norm(errvec)=2.06022e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239992 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053057 Ecoul = 19.543293770278474 +cycle= 1492 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 2.28e-14 |ddm|= 5.33e-15 + CPU time for cycle= 1492 11.67 sec, wall time 1.94 sec +diis-norm(errvec)=2.74015e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239992 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.54329377027849 +cycle= 1493 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 2.15e-14 |ddm|= 5.88e-15 + CPU time for cycle= 1493 11.90 sec, wall time 2.04 sec +diis-norm(errvec)=2.66891e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239992 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278495 +cycle= 1494 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 2.23e-14 |ddm|= 3.77e-15 + CPU time for cycle= 1494 11.79 sec, wall time 1.97 sec +diis-norm(errvec)=3.38773e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239992 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053056 Ecoul = 19.543293770278478 +cycle= 1495 E= -54.4011622402521 delta_E= 4.26e-14 |g|= 2.85e-14 |ddm|= 5.55e-15 + CPU time for cycle= 1495 11.48 sec, wall time 2.05 sec +diis-norm(errvec)=2.26202e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053056 Ecoul = 19.543293770278474 +cycle= 1496 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 2.08e-14 |ddm|= 6.55e-15 + CPU time for cycle= 1496 11.73 sec, wall time 1.94 sec +diis-norm(errvec)=2.63385e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239992 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.543293770278495 +cycle= 1497 E= -54.4011622402521 delta_E= -2.13e-14 |g|= 2.41e-14 |ddm|= 6.88e-15 + CPU time for cycle= 1497 11.78 sec, wall time 1.98 sec +diis-norm(errvec)=2.65641e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239992 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.543293770278492 +cycle= 1498 E= -54.4011622402521 delta_E= 0 |g|= 2.04e-14 |ddm|= 3.77e-15 + CPU time for cycle= 1498 11.68 sec, wall time 1.97 sec +diis-norm(errvec)=2.38926e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.543293770278485 +cycle= 1499 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 1.44e-14 |ddm|= 5.11e-15 + CPU time for cycle= 1499 11.86 sec, wall time 1.95 sec +diis-norm(errvec)=2.59317e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.54329377027848 +cycle= 1500 E= -54.4011622402521 delta_E= 0 |g|= 1.55e-14 |ddm|= 4.66e-15 + CPU time for cycle= 1500 11.82 sec, wall time 1.97 sec +diis-norm(errvec)=2.0696e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053064 Ecoul = 19.543293770278495 +cycle= 1501 E= -54.4011622402521 delta_E= -2.84e-14 |g|= 2.65e-14 |ddm|= 9.77e-15 + CPU time for cycle= 1501 11.84 sec, wall time 2.06 sec +diis-norm(errvec)=3.55245e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.54329377027848 +cycle= 1502 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 1.29e-14 |ddm|= 7.11e-15 + CPU time for cycle= 1502 11.89 sec, wall time 1.95 sec +diis-norm(errvec)=1.40387e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053057 Ecoul = 19.54329377027847 +cycle= 1503 E= -54.4011622402521 delta_E= 2.84e-14 |g|= 1.8e-14 |ddm|= 7.11e-15 + CPU time for cycle= 1503 11.54 sec, wall time 1.94 sec +diis-norm(errvec)=2.88282e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094148 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.54329377027849 +cycle= 1504 E= -54.4011622402521 delta_E= -2.13e-14 |g|= 2.05e-14 |ddm|= 7.99e-15 + CPU time for cycle= 1504 11.13 sec, wall time 1.81 sec +diis-norm(errvec)=3.25988e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053063 Ecoul = 19.543293770278495 +cycle= 1505 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 1.46e-14 |ddm|= 3.11e-15 + CPU time for cycle= 1505 11.49 sec, wall time 1.92 sec +diis-norm(errvec)=1.8004e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278492 +cycle= 1506 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 2.05e-14 |ddm|= 3.33e-15 + CPU time for cycle= 1506 11.60 sec, wall time 1.97 sec +diis-norm(errvec)=2.30903e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.57074123323999 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278478 +cycle= 1507 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 2.81e-14 |ddm|= 1.22e-14 + CPU time for cycle= 1507 11.96 sec, wall time 3.19 sec +diis-norm(errvec)=3.44195e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.57074123323999 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278478 +cycle= 1508 E= -54.4011622402521 delta_E= 2.84e-14 |g|= 1.86e-14 |ddm|= 4.88e-15 + CPU time for cycle= 1508 11.89 sec, wall time 2.35 sec +diis-norm(errvec)=2.21228e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 1509 E= -54.4011622402521 delta_E= 0 |g|= 3.52e-14 |ddm|= 3.11e-15 + CPU time for cycle= 1509 11.73 sec, wall time 1.92 sec +diis-norm(errvec)=4.89781e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.57074123323999 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278495 +cycle= 1510 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 1.11e-14 |ddm|= 1.51e-14 + CPU time for cycle= 1510 11.67 sec, wall time 1.98 sec +diis-norm(errvec)=1.03248e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278478 +cycle= 1511 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 1.27e-14 |ddm|= 7.99e-15 + CPU time for cycle= 1511 11.57 sec, wall time 1.95 sec +diis-norm(errvec)=2.58198e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.543293770278485 +cycle= 1512 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 1.26e-14 |ddm|= 2.89e-15 + CPU time for cycle= 1512 11.82 sec, wall time 2.03 sec +diis-norm(errvec)=3.7533e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.57074123323999 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094153 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.54329377027848 +cycle= 1513 E= -54.4011622402521 delta_E= 0 |g|= 1.57e-14 |ddm|= 4.88e-15 + CPU time for cycle= 1513 11.63 sec, wall time 2.05 sec +diis-norm(errvec)=2.83175e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.54329377027849 +cycle= 1514 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 1.56e-14 |ddm|= 6.66e-15 + CPU time for cycle= 1514 11.77 sec, wall time 2.08 sec +diis-norm(errvec)=3.00601e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278478 +cycle= 1515 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 1.56e-14 |ddm|= 1.18e-14 + CPU time for cycle= 1515 11.68 sec, wall time 1.99 sec +diis-norm(errvec)=2.23428e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053056 Ecoul = 19.543293770278474 +cycle= 1516 E= -54.4011622402521 delta_E= 2.13e-14 |g|= 1.59e-14 |ddm|= 2.22e-15 + CPU time for cycle= 1516 11.82 sec, wall time 2.11 sec +diis-norm(errvec)=2.55276e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239992 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.5432937702785 +cycle= 1517 E= -54.4011622402521 delta_E= -2.13e-14 |g|= 1.58e-14 |ddm|= 1.13e-14 + CPU time for cycle= 1517 11.77 sec, wall time 1.97 sec +diis-norm(errvec)=2.84278e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 1518 E= -54.4011622402521 delta_E= 0 |g|= 1.43e-14 |ddm|= 8.1e-15 + CPU time for cycle= 1518 11.91 sec, wall time 1.99 sec +diis-norm(errvec)=1.71153e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239992 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278492 +cycle= 1519 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 1.73e-14 |ddm|= 7.55e-15 + CPU time for cycle= 1519 11.91 sec, wall time 2.02 sec +diis-norm(errvec)=2.67417e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239992 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278495 +cycle= 1520 E= -54.4011622402521 delta_E= 0 |g|= 2.22e-14 |ddm|= 6.33e-15 + CPU time for cycle= 1520 11.60 sec, wall time 1.88 sec +diis-norm(errvec)=2.14605e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239992 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278506 +cycle= 1521 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 1.66e-14 |ddm|= 1.78e-15 + CPU time for cycle= 1521 11.23 sec, wall time 1.87 sec +diis-norm(errvec)=1.78979e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.543293770278495 +cycle= 1522 E= -54.4011622402521 delta_E= 0 |g|= 1.4e-14 |ddm|= 5.77e-15 + CPU time for cycle= 1522 11.42 sec, wall time 1.90 sec +diis-norm(errvec)=1.88573e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278485 +cycle= 1523 E= -54.4011622402521 delta_E= 0 |g|= 8.6e-15 |ddm|= 1.38e-14 + CPU time for cycle= 1523 11.72 sec, wall time 2.96 sec +diis-norm(errvec)=2.48735e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278495 +cycle= 1524 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 1.52e-14 |ddm|= 6.66e-15 + CPU time for cycle= 1524 11.66 sec, wall time 1.95 sec +diis-norm(errvec)=3.08211e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.57074123323999 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420089 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053057 Ecoul = 19.54329377027848 +cycle= 1525 E= -54.4011622402521 delta_E= 2.84e-14 |g|= 1.21e-14 |ddm|= 6.66e-15 + CPU time for cycle= 1525 11.67 sec, wall time 2.79 sec +diis-norm(errvec)=2.04616e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.543293770278492 +cycle= 1526 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 1.51e-14 |ddm|= 5.66e-15 + CPU time for cycle= 1526 11.79 sec, wall time 2.29 sec +diis-norm(errvec)=1.47057e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053057 Ecoul = 19.54329377027848 +cycle= 1527 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 1.21e-14 |ddm|= 4.22e-15 + CPU time for cycle= 1527 11.74 sec, wall time 1.94 sec +diis-norm(errvec)=1.68819e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053057 Ecoul = 19.543293770278474 +cycle= 1528 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 1.24e-14 |ddm|= 7.11e-15 + CPU time for cycle= 1528 11.79 sec, wall time 2.41 sec +diis-norm(errvec)=1.50593e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278503 +cycle= 1529 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 9.96e-15 |ddm|= 5.77e-15 + CPU time for cycle= 1529 11.72 sec, wall time 2.21 sec +diis-norm(errvec)=1.50981e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 1530 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 1.51e-14 |ddm|= 1.02e-14 + CPU time for cycle= 1530 11.84 sec, wall time 2.31 sec +diis-norm(errvec)=2.67185e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053063 Ecoul = 19.543293770278495 +cycle= 1531 E= -54.4011622402521 delta_E= -2.84e-14 |g|= 9.13e-15 |ddm|= 2.22e-15 + CPU time for cycle= 1531 11.65 sec, wall time 2.05 sec +diis-norm(errvec)=1.07465e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027849 +cycle= 1532 E= -54.4011622402521 delta_E= 3.55e-14 |g|= 1.72e-14 |ddm|= 4.66e-15 + CPU time for cycle= 1532 11.44 sec, wall time 2.01 sec +diis-norm(errvec)=2.28754e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041091 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041091 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278495 +cycle= 1533 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 1.34e-14 |ddm|= 7.33e-15 + CPU time for cycle= 1533 11.56 sec, wall time 2.19 sec +diis-norm(errvec)=1.91724e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.543293770278485 +cycle= 1534 E= -54.4011622402521 delta_E= -2.84e-14 |g|= 1.73e-14 |ddm|= 4.22e-15 + CPU time for cycle= 1534 11.37 sec, wall time 2.16 sec +diis-norm(errvec)=3.1876e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278485 +cycle= 1535 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 1.3e-14 |ddm|= 1.04e-14 + CPU time for cycle= 1535 11.43 sec, wall time 2.25 sec +diis-norm(errvec)=3.64415e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 1536 E= -54.4011622402521 delta_E= 0 |g|= 1.91e-14 |ddm|= 2.33e-15 + CPU time for cycle= 1536 11.18 sec, wall time 1.89 sec +diis-norm(errvec)=1.89248e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278503 +cycle= 1537 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 1.41e-14 |ddm|= 3.66e-15 + CPU time for cycle= 1537 11.47 sec, wall time 2.02 sec +diis-norm(errvec)=2.24278e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420089 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278485 +cycle= 1538 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 1.3e-14 |ddm|= 4.22e-15 + CPU time for cycle= 1538 11.65 sec, wall time 2.08 sec +diis-norm(errvec)=1.80672e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278495 +cycle= 1539 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 2.18e-14 |ddm|= 2.22e-15 + CPU time for cycle= 1539 11.17 sec, wall time 2.11 sec +diis-norm(errvec)=3.56291e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.57074123323999 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 1540 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 1.35e-14 |ddm|= 6.22e-15 + CPU time for cycle= 1540 11.42 sec, wall time 2.19 sec +diis-norm(errvec)=2.09422e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420089 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278485 +cycle= 1541 E= -54.4011622402521 delta_E= 0 |g|= 2.87e-14 |ddm|= 3.55e-15 + CPU time for cycle= 1541 11.54 sec, wall time 2.16 sec +diis-norm(errvec)=3.71265e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278492 +cycle= 1542 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 1.01e-14 |ddm|= 9.55e-15 + CPU time for cycle= 1542 11.45 sec, wall time 2.07 sec +diis-norm(errvec)=2.21666e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278503 +cycle= 1543 E= -54.4011622402521 delta_E= 3.55e-14 |g|= 1.37e-14 |ddm|= 1.58e-14 + CPU time for cycle= 1543 11.75 sec, wall time 2.40 sec +diis-norm(errvec)=2.17433e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027849 +cycle= 1544 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 1.35e-14 |ddm|= 6.22e-15 + CPU time for cycle= 1544 11.68 sec, wall time 2.17 sec +diis-norm(errvec)=1.87992e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.57074123323999 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027849 +cycle= 1545 E= -54.4011622402521 delta_E= 0 |g|= 1.2e-14 |ddm|= 2.58e-15 + CPU time for cycle= 1545 11.45 sec, wall time 2.03 sec +diis-norm(errvec)=3.55507e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.54329377027849 +cycle= 1546 E= -54.4011622402521 delta_E= -2.84e-14 |g|= 1.12e-14 |ddm|= 2.89e-15 + CPU time for cycle= 1546 11.52 sec, wall time 2.29 sec +diis-norm(errvec)=1.12057e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053057 Ecoul = 19.543293770278478 +cycle= 1547 E= -54.4011622402521 delta_E= 3.55e-14 |g|= 1.19e-14 |ddm|= 4e-15 + CPU time for cycle= 1547 11.63 sec, wall time 2.31 sec +diis-norm(errvec)=2.14305e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278485 +cycle= 1548 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 2.2e-14 |ddm|= 3e-15 + CPU time for cycle= 1548 11.45 sec, wall time 2.08 sec +diis-norm(errvec)=2.78084e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053056 Ecoul = 19.543293770278467 +cycle= 1549 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 1.95e-14 |ddm|= 6.22e-15 + CPU time for cycle= 1549 11.76 sec, wall time 2.31 sec +diis-norm(errvec)=2.4896e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278485 +cycle= 1550 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 2.4e-14 |ddm|= 5.77e-15 + CPU time for cycle= 1550 11.61 sec, wall time 2.19 sec +diis-norm(errvec)=2.90134e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053063 Ecoul = 19.543293770278495 +cycle= 1551 E= -54.4011622402521 delta_E= -2.84e-14 |g|= 2.4e-14 |ddm|= 3.33e-15 + CPU time for cycle= 1551 11.65 sec, wall time 2.04 sec +diis-norm(errvec)=2.0515e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 1552 E= -54.4011622402521 delta_E= 2.84e-14 |g|= 1.91e-14 |ddm|= 7.55e-15 + CPU time for cycle= 1552 11.35 sec, wall time 1.93 sec +diis-norm(errvec)=2.58931e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278492 +cycle= 1553 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 1.32e-14 |ddm|= 4.66e-15 + CPU time for cycle= 1553 11.27 sec, wall time 1.82 sec +diis-norm(errvec)=2.19423e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053057 Ecoul = 19.543293770278474 +cycle= 1554 E= -54.4011622402521 delta_E= 2.13e-14 |g|= 1e-14 |ddm|= 2.66e-15 + CPU time for cycle= 1554 11.59 sec, wall time 2.12 sec +diis-norm(errvec)=1.52082e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239992 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 1555 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 1.93e-14 |ddm|= 2.66e-15 + CPU time for cycle= 1555 11.63 sec, wall time 2.10 sec +diis-norm(errvec)=1.92394e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239992 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278474 +cycle= 1556 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 2.18e-14 |ddm|= 8.66e-15 + CPU time for cycle= 1556 11.69 sec, wall time 2.11 sec +diis-norm(errvec)=2.77337e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278492 +cycle= 1557 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 2.83e-14 |ddm|= 3.11e-15 + CPU time for cycle= 1557 11.65 sec, wall time 2.09 sec +diis-norm(errvec)=3.15062e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278474 +cycle= 1558 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 1.5e-14 |ddm|= 4.44e-15 + CPU time for cycle= 1558 11.69 sec, wall time 2.17 sec +diis-norm(errvec)=2.02333e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.14062899492049 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 1559 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 1.85e-14 |ddm|= 6.33e-15 + CPU time for cycle= 1559 11.60 sec, wall time 2.06 sec +diis-norm(errvec)=2.17489e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278485 +cycle= 1560 E= -54.4011622402521 delta_E= -2.84e-14 |g|= 9.44e-15 |ddm|= 2.66e-15 + CPU time for cycle= 1560 11.62 sec, wall time 1.99 sec +diis-norm(errvec)=2.98676e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.14062899492049 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053056 Ecoul = 19.543293770278467 +cycle= 1561 E= -54.4011622402521 delta_E= 4.26e-14 |g|= 1.72e-14 |ddm|= 7.55e-15 + CPU time for cycle= 1561 11.21 sec, wall time 2.27 sec +diis-norm(errvec)=2.75119e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.54329377027849 +cycle= 1562 E= -54.4011622402521 delta_E= -3.55e-14 |g|= 1.26e-14 |ddm|= 8.66e-15 + CPU time for cycle= 1562 11.40 sec, wall time 2.13 sec +diis-norm(errvec)=3.62946e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278467 +cycle= 1563 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 1.04e-14 |ddm|= 7.88e-15 + CPU time for cycle= 1563 11.58 sec, wall time 1.88 sec +diis-norm(errvec)=1.32881e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278485 +cycle= 1564 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 2.21e-14 |ddm|= 4.44e-15 + CPU time for cycle= 1564 11.44 sec, wall time 2.47 sec +diis-norm(errvec)=3.28311e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278492 +cycle= 1565 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 1.45e-14 |ddm|= 4.66e-15 + CPU time for cycle= 1565 11.53 sec, wall time 1.85 sec +diis-norm(errvec)=1.68399e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.54329377027848 +cycle= 1566 E= -54.4011622402521 delta_E= 0 |g|= 2.2e-14 |ddm|= 1.33e-15 + CPU time for cycle= 1566 11.76 sec, wall time 2.10 sec +diis-norm(errvec)=3.05455e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053056 Ecoul = 19.543293770278467 +cycle= 1567 E= -54.4011622402521 delta_E= 2.84e-14 |g|= 2.47e-14 |ddm|= 3.55e-15 + CPU time for cycle= 1567 11.78 sec, wall time 1.93 sec +diis-norm(errvec)=2.60518e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.54329377027849 +cycle= 1568 E= -54.4011622402521 delta_E= -3.55e-14 |g|= 2e-14 |ddm|= 5.33e-15 + CPU time for cycle= 1568 11.63 sec, wall time 2.07 sec +diis-norm(errvec)=3.24942e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.543293770278485 +cycle= 1569 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 1.13e-14 |ddm|= 7.55e-15 + CPU time for cycle= 1569 11.47 sec, wall time 2.11 sec +diis-norm(errvec)=1.83659e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.543293770278485 +cycle= 1570 E= -54.4011622402521 delta_E= 0 |g|= 1.19e-14 |ddm|= 3.07e-15 + CPU time for cycle= 1570 11.60 sec, wall time 1.96 sec +diis-norm(errvec)=2.7583e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278478 +cycle= 1571 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 1.08e-14 |ddm|= 5.11e-15 + CPU time for cycle= 1571 11.60 sec, wall time 2.43 sec +diis-norm(errvec)=1.83152e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053057 Ecoul = 19.543293770278474 +cycle= 1572 E= -54.4011622402521 delta_E= 3.55e-14 |g|= 6.65e-15 |ddm|= 3.11e-15 + CPU time for cycle= 1572 11.58 sec, wall time 2.40 sec +diis-norm(errvec)=1.84786e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094148 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.54329377027849 +cycle= 1573 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 1.47e-14 |ddm|= 4.22e-15 + CPU time for cycle= 1573 11.30 sec, wall time 1.87 sec +diis-norm(errvec)=2.04612e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.543293770278485 +cycle= 1574 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 1.52e-14 |ddm|= 5.77e-15 + CPU time for cycle= 1574 11.73 sec, wall time 2.23 sec +diis-norm(errvec)=2.31116e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278485 +cycle= 1575 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 1.14e-14 |ddm|= 3.77e-15 + CPU time for cycle= 1575 11.47 sec, wall time 2.62 sec +diis-norm(errvec)=1.74579e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053056 Ecoul = 19.543293770278478 +cycle= 1576 E= -54.4011622402521 delta_E= 2.84e-14 |g|= 1.65e-14 |ddm|= 6.88e-15 + CPU time for cycle= 1576 11.20 sec, wall time 1.77 sec +diis-norm(errvec)=1.00499e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.54329377027849 +cycle= 1577 E= -54.4011622402521 delta_E= -4.97e-14 |g|= 2.35e-14 |ddm|= 2.22e-15 + CPU time for cycle= 1577 11.13 sec, wall time 1.88 sec +diis-norm(errvec)=2.83558e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053057 Ecoul = 19.543293770278474 +cycle= 1578 E= -54.4011622402521 delta_E= 2.84e-14 |g|= 1.36e-14 |ddm|= 3.89e-15 + CPU time for cycle= 1578 10.91 sec, wall time 2.65 sec +diis-norm(errvec)=1.57314e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.54329377027849 +cycle= 1579 E= -54.4011622402521 delta_E= -2.84e-14 |g|= 1.36e-14 |ddm|= 6.22e-15 + CPU time for cycle= 1579 10.66 sec, wall time 1.66 sec +diis-norm(errvec)=3.43714e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.54329377027849 +cycle= 1580 E= -54.4011622402521 delta_E= 0 |g|= 1.74e-14 |ddm|= 5.77e-15 + CPU time for cycle= 1580 11.43 sec, wall time 2.34 sec +diis-norm(errvec)=3.02046e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278492 +cycle= 1581 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 2.45e-14 |ddm|= 9.55e-15 + CPU time for cycle= 1581 11.41 sec, wall time 2.34 sec +diis-norm(errvec)=1.4604e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278495 +cycle= 1582 E= -54.4011622402521 delta_E= 0 |g|= 1.23e-14 |ddm|= 1.44e-15 + CPU time for cycle= 1582 11.75 sec, wall time 2.33 sec +diis-norm(errvec)=2.44024e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278478 +cycle= 1583 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 1.38e-14 |ddm|= 4.22e-15 + CPU time for cycle= 1583 11.69 sec, wall time 2.18 sec +diis-norm(errvec)=1.49418e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053063 Ecoul = 19.543293770278495 +cycle= 1584 E= -54.4011622402521 delta_E= -2.84e-14 |g|= 1.7e-14 |ddm|= 5.33e-15 + CPU time for cycle= 1584 11.54 sec, wall time 2.18 sec +diis-norm(errvec)=2.36255e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.57074123323999 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278478 +cycle= 1585 E= -54.4011622402521 delta_E= 2.84e-14 |g|= 1.13e-14 |ddm|= 9.33e-15 + CPU time for cycle= 1585 11.29 sec, wall time 2.07 sec +diis-norm(errvec)=1.93844e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.57074123323999 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.54329377027849 +cycle= 1586 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 1.48e-14 |ddm|= 4.88e-15 + CPU time for cycle= 1586 11.60 sec, wall time 2.08 sec +diis-norm(errvec)=1.95526e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.57074123323999 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278485 +cycle= 1587 E= -54.4011622402521 delta_E= -2.13e-14 |g|= 1.68e-14 |ddm|= 3.11e-15 + CPU time for cycle= 1587 11.22 sec, wall time 1.80 sec +diis-norm(errvec)=3.27253e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.57074123323999 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278474 +cycle= 1588 E= -54.4011622402521 delta_E= 2.13e-14 |g|= 1.42e-14 |ddm|= 2.22e-15 + CPU time for cycle= 1588 11.11 sec, wall time 1.88 sec +diis-norm(errvec)=2.67507e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053057 Ecoul = 19.543293770278485 +cycle= 1589 E= -54.4011622402521 delta_E= 2.13e-14 |g|= 1.36e-14 |ddm|= 1.2e-14 + CPU time for cycle= 1589 11.66 sec, wall time 2.91 sec +diis-norm(errvec)=1.79177e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 1590 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 1.35e-14 |ddm|= 3.22e-15 + CPU time for cycle= 1590 11.09 sec, wall time 1.80 sec +diis-norm(errvec)=2.27448e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.54329377027848 +cycle= 1591 E= -54.4011622402521 delta_E= -2.84e-14 |g|= 2.31e-14 |ddm|= 1.78e-15 + CPU time for cycle= 1591 11.53 sec, wall time 2.94 sec +diis-norm(errvec)=3.00481e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041095 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041095 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278474 +cycle= 1592 E= -54.4011622402521 delta_E= 2.13e-14 |g|= 1.33e-14 |ddm|= 2.89e-15 + CPU time for cycle= 1592 10.86 sec, wall time 1.85 sec +diis-norm(errvec)=2.25449e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053057 Ecoul = 19.543293770278467 +cycle= 1593 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 1.13e-14 |ddm|= 3.77e-15 + CPU time for cycle= 1593 10.95 sec, wall time 2.78 sec +diis-norm(errvec)=1.28644e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.543293770278478 +cycle= 1594 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 1.66e-14 |ddm|= 3.33e-15 + CPU time for cycle= 1594 11.47 sec, wall time 1.83 sec +diis-norm(errvec)=2.14218e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053063 Ecoul = 19.54329377027849 +cycle= 1595 E= -54.4011622402521 delta_E= -2.13e-14 |g|= 1.93e-14 |ddm|= 4.22e-15 + CPU time for cycle= 1595 11.70 sec, wall time 2.89 sec +diis-norm(errvec)=2.68445e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053056 Ecoul = 19.543293770278463 +cycle= 1596 E= -54.4011622402521 delta_E= 4.97e-14 |g|= 1.67e-14 |ddm|= 4.33e-15 + CPU time for cycle= 1596 11.46 sec, wall time 1.91 sec +diis-norm(errvec)=1.72511e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239992 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053056 Ecoul = 19.54329377027847 +cycle= 1597 E= -54.4011622402521 delta_E= 0 |g|= 2.2e-14 |ddm|= 3.77e-15 + CPU time for cycle= 1597 11.21 sec, wall time 2.60 sec +diis-norm(errvec)=3.18645e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239993 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278474 +cycle= 1598 E= -54.4011622402521 delta_E= -2.13e-14 |g|= 2.91e-14 |ddm|= 1.03e-14 + CPU time for cycle= 1598 11.27 sec, wall time 1.90 sec +diis-norm(errvec)=2.67863e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239993 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.54329377027849 +cycle= 1599 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 2.47e-14 |ddm|= 1.04e-14 + CPU time for cycle= 1599 11.49 sec, wall time 2.91 sec +diis-norm(errvec)=2.20874e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278474 +cycle= 1600 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 1.78e-14 |ddm|= 6.99e-15 + CPU time for cycle= 1600 11.54 sec, wall time 1.90 sec +diis-norm(errvec)=2.94822e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278495 +cycle= 1601 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 3.31e-14 |ddm|= 3.33e-15 + CPU time for cycle= 1601 11.32 sec, wall time 1.88 sec +diis-norm(errvec)=3.72363e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278478 +cycle= 1602 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 1.65e-14 |ddm|= 1.09e-14 + CPU time for cycle= 1602 11.52 sec, wall time 3.14 sec +diis-norm(errvec)=2.8211e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.54329377027849 +cycle= 1603 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 1.99e-14 |ddm|= 9.33e-15 + CPU time for cycle= 1603 11.47 sec, wall time 1.86 sec +diis-norm(errvec)=2.87008e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.543293770278495 +cycle= 1604 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 1.66e-14 |ddm|= 2.22e-15 + CPU time for cycle= 1604 11.52 sec, wall time 2.72 sec +diis-norm(errvec)=3.13766e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.57074123323999 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278485 +cycle= 1605 E= -54.4011622402521 delta_E= -2.84e-14 |g|= 1.32e-14 |ddm|= 1.33e-14 + CPU time for cycle= 1605 11.38 sec, wall time 1.89 sec +diis-norm(errvec)=2.08345e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.57074123323999 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278478 +cycle= 1606 E= -54.4011622402521 delta_E= 2.84e-14 |g|= 1.37e-14 |ddm|= 9.99e-15 + CPU time for cycle= 1606 11.11 sec, wall time 1.80 sec +diis-norm(errvec)=2.11757e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.57074123323999 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027847 +cycle= 1607 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 1.31e-14 |ddm|= 4.74e-15 + CPU time for cycle= 1607 11.57 sec, wall time 3.01 sec +diis-norm(errvec)=3.42787e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.57074123323999 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.54329377027849 +cycle= 1608 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 8.7e-15 |ddm|= 7.11e-15 + CPU time for cycle= 1608 11.41 sec, wall time 1.88 sec +diis-norm(errvec)=1.72198e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278485 +cycle= 1609 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 2.31e-14 |ddm|= 2.89e-15 + CPU time for cycle= 1609 11.24 sec, wall time 1.90 sec +diis-norm(errvec)=3.47571e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.57074123323999 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420089 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278492 +cycle= 1610 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 1.39e-14 |ddm|= 7.55e-15 + CPU time for cycle= 1610 11.46 sec, wall time 2.53 sec +diis-norm(errvec)=1.82262e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.57074123323999 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420089 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.54329377027849 +cycle= 1611 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 7.78e-15 |ddm|= 3.77e-15 + CPU time for cycle= 1611 11.34 sec, wall time 1.88 sec +diis-norm(errvec)=1.85475e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420089 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.54329377027848 +cycle= 1612 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 1.95e-14 |ddm|= 6.22e-15 + CPU time for cycle= 1612 11.57 sec, wall time 1.93 sec +diis-norm(errvec)=2.72947e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027847 +cycle= 1613 E= -54.4011622402521 delta_E= 0 |g|= 1.36e-14 |ddm|= 2.44e-15 + CPU time for cycle= 1613 11.73 sec, wall time 3.09 sec +diis-norm(errvec)=1.16426e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278492 +cycle= 1614 E= -54.4011622402521 delta_E= 0 |g|= 1.49e-14 |ddm|= 6.44e-15 + CPU time for cycle= 1614 11.40 sec, wall time 2.07 sec +diis-norm(errvec)=2.41235e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.543293770278485 +cycle= 1615 E= -54.4011622402521 delta_E= 0 |g|= 1.44e-14 |ddm|= 5.33e-15 + CPU time for cycle= 1615 11.69 sec, wall time 1.92 sec +diis-norm(errvec)=1.71114e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278474 +cycle= 1616 E= -54.4011622402521 delta_E= -2.13e-14 |g|= 3.1e-14 |ddm|= 2.05e-15 + CPU time for cycle= 1616 11.32 sec, wall time 2.03 sec +diis-norm(errvec)=4.49488e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053057 Ecoul = 19.54329377027848 +cycle= 1617 E= -54.4011622402521 delta_E= 4.97e-14 |g|= 1.36e-14 |ddm|= 6.66e-15 + CPU time for cycle= 1617 11.02 sec, wall time 1.87 sec +diis-norm(errvec)=2.74374e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278492 +cycle= 1618 E= -54.4011622402521 delta_E= -2.84e-14 |g|= 1.96e-14 |ddm|= 2.66e-15 + CPU time for cycle= 1618 11.08 sec, wall time 1.81 sec +diis-norm(errvec)=2.97869e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920494 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 1619 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 1.19e-14 |ddm|= 1.42e-14 + CPU time for cycle= 1619 11.43 sec, wall time 2.30 sec +diis-norm(errvec)=1.5628e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.54329377027849 +cycle= 1620 E= -54.4011622402521 delta_E= -2.13e-14 |g|= 1.14e-14 |ddm|= 4.66e-15 + CPU time for cycle= 1620 11.26 sec, wall time 2.06 sec +diis-norm(errvec)=1.81817e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 1621 E= -54.4011622402521 delta_E= 2.13e-14 |g|= 7.55e-15 |ddm|= 5.44e-15 + CPU time for cycle= 1621 10.95 sec, wall time 1.72 sec +diis-norm(errvec)=1.46392e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027849 +cycle= 1622 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 2.44e-14 |ddm|= 3e-15 + CPU time for cycle= 1622 11.50 sec, wall time 2.24 sec +diis-norm(errvec)=3.8647e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027849 +cycle= 1623 E= -54.4011622402521 delta_E= 0 |g|= 1.4e-14 |ddm|= 6.33e-15 + CPU time for cycle= 1623 11.50 sec, wall time 2.08 sec +diis-norm(errvec)=1.80942e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.5432937702785 +cycle= 1624 E= -54.4011622402521 delta_E= -2.13e-14 |g|= 1.14e-14 |ddm|= 4.66e-15 + CPU time for cycle= 1624 11.49 sec, wall time 2.12 sec +diis-norm(errvec)=2.49462e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053056 Ecoul = 19.543293770278478 +cycle= 1625 E= -54.4011622402521 delta_E= 4.26e-14 |g|= 1.59e-14 |ddm|= 4.11e-15 + CPU time for cycle= 1625 11.34 sec, wall time 1.79 sec +diis-norm(errvec)=2.63477e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278485 +cycle= 1626 E= -54.4011622402521 delta_E= -2.84e-14 |g|= 1.75e-14 |ddm|= 6.22e-15 + CPU time for cycle= 1626 11.30 sec, wall time 1.91 sec +diis-norm(errvec)=2.35285e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.54329377027849 +cycle= 1627 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 9.61e-15 |ddm|= 4.44e-15 + CPU time for cycle= 1627 11.00 sec, wall time 1.88 sec +diis-norm(errvec)=1.53443e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239992 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.14062899492049 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.54329377027849 +cycle= 1628 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 8.88e-15 |ddm|= 6.88e-15 + CPU time for cycle= 1628 11.08 sec, wall time 1.92 sec +diis-norm(errvec)=1.44741e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239992 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094148 LUMO = 0.14062899492049 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.54329377027849 +cycle= 1629 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 2.47e-14 |ddm|= 3.33e-15 + CPU time for cycle= 1629 11.24 sec, wall time 1.79 sec +diis-norm(errvec)=2.91948e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094148 LUMO = 0.14062899492049 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.54329377027849 +cycle= 1630 E= -54.4011622402521 delta_E= 0 |g|= 2.95e-14 |ddm|= 3.33e-15 + CPU time for cycle= 1630 11.04 sec, wall time 2.09 sec +diis-norm(errvec)=4.29781e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278485 +cycle= 1631 E= -54.4011622402521 delta_E= -2.13e-14 |g|= 9.41e-15 |ddm|= 1.12e-14 + CPU time for cycle= 1631 10.56 sec, wall time 1.91 sec +diis-norm(errvec)=1.51396e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.54329377027848 +cycle= 1632 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 1.9e-14 |ddm|= 3.55e-15 + CPU time for cycle= 1632 11.24 sec, wall time 1.81 sec +diis-norm(errvec)=2.18203e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.14062899492049 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.54329377027849 +cycle= 1633 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 1.24e-14 |ddm|= 5.22e-15 + CPU time for cycle= 1633 11.15 sec, wall time 2.08 sec +diis-norm(errvec)=1.99496e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.14062899492049 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 1634 E= -54.4011622402521 delta_E= 2.13e-14 |g|= 1.51e-14 |ddm|= 1.78e-15 + CPU time for cycle= 1634 10.93 sec, wall time 1.87 sec +diis-norm(errvec)=2.13561e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053056 Ecoul = 19.543293770278474 +cycle= 1635 E= -54.4011622402521 delta_E= 2.13e-14 |g|= 1.84e-14 |ddm|= 5.55e-15 + CPU time for cycle= 1635 11.12 sec, wall time 2.15 sec +diis-norm(errvec)=1.87228e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278495 +cycle= 1636 E= -54.4011622402521 delta_E= -3.55e-14 |g|= 1.66e-14 |ddm|= 6.99e-15 + CPU time for cycle= 1636 11.05 sec, wall time 1.76 sec +diis-norm(errvec)=2.23375e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053057 Ecoul = 19.543293770278478 +cycle= 1637 E= -54.4011622402521 delta_E= 2.84e-14 |g|= 1.37e-14 |ddm|= 4.88e-15 + CPU time for cycle= 1637 11.26 sec, wall time 2.25 sec +diis-norm(errvec)=1.62696e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.5432937702785 +cycle= 1638 E= -54.4011622402521 delta_E= -2.84e-14 |g|= 1.27e-14 |ddm|= 9.55e-15 + CPU time for cycle= 1638 11.59 sec, wall time 1.87 sec +diis-norm(errvec)=2.00712e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278495 +cycle= 1639 E= -54.4011622402521 delta_E= 0 |g|= 1.61e-14 |ddm|= 4.88e-15 + CPU time for cycle= 1639 11.17 sec, wall time 1.78 sec +diis-norm(errvec)=2.49275e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027849 +cycle= 1640 E= -54.4011622402521 delta_E= 2.13e-14 |g|= 2.51e-14 |ddm|= 4.11e-15 + CPU time for cycle= 1640 11.16 sec, wall time 1.89 sec +diis-norm(errvec)=3.16483e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.54329377027849 +cycle= 1641 E= -54.4011622402521 delta_E= -2.84e-14 |g|= 1.28e-14 |ddm|= 4.22e-15 + CPU time for cycle= 1641 11.30 sec, wall time 1.90 sec +diis-norm(errvec)=2.20973e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278485 +cycle= 1642 E= -54.4011622402521 delta_E= 2.13e-14 |g|= 1.24e-14 |ddm|= 3.22e-15 + CPU time for cycle= 1642 10.81 sec, wall time 1.80 sec +diis-norm(errvec)=1.67558e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027849 +cycle= 1643 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 1.25e-14 |ddm|= 2.11e-15 + CPU time for cycle= 1643 11.05 sec, wall time 2.62 sec +diis-norm(errvec)=2.38332e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278495 +cycle= 1644 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 1.71e-14 |ddm|= 7.55e-15 + CPU time for cycle= 1644 11.11 sec, wall time 1.88 sec +diis-norm(errvec)=1.93165e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278495 +cycle= 1645 E= -54.4011622402521 delta_E= -2.84e-14 |g|= 2.52e-14 |ddm|= 7.55e-15 + CPU time for cycle= 1645 11.56 sec, wall time 1.90 sec +diis-norm(errvec)=3.20909e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.54329377027849 +cycle= 1646 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 1.36e-14 |ddm|= 3.05e-15 + CPU time for cycle= 1646 10.68 sec, wall time 1.80 sec +diis-norm(errvec)=2.47625e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027847 +cycle= 1647 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 7.96e-15 |ddm|= 1.78e-15 + CPU time for cycle= 1647 11.31 sec, wall time 1.89 sec +diis-norm(errvec)=1.23675e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053057 Ecoul = 19.543293770278463 +cycle= 1648 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 1.02e-14 |ddm|= 4.66e-15 + CPU time for cycle= 1648 11.33 sec, wall time 2.94 sec +diis-norm(errvec)=1.69472e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053057 Ecoul = 19.543293770278478 +cycle= 1649 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 1.39e-14 |ddm|= 9.99e-15 + CPU time for cycle= 1649 11.06 sec, wall time 1.78 sec +diis-norm(errvec)=2.19325e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 1650 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 1.66e-14 |ddm|= 1.33e-15 + CPU time for cycle= 1650 11.25 sec, wall time 1.89 sec +diis-norm(errvec)=1.23754e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 1651 E= -54.4011622402521 delta_E= 0 |g|= 1.75e-14 |ddm|= 4.11e-15 + CPU time for cycle= 1651 11.52 sec, wall time 1.92 sec +diis-norm(errvec)=3.11362e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053056 Ecoul = 19.543293770278474 +cycle= 1652 E= -54.4011622402521 delta_E= 2.13e-14 |g|= 1.77e-14 |ddm|= 5.88e-15 + CPU time for cycle= 1652 11.33 sec, wall time 2.89 sec +diis-norm(errvec)=2.44948e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278492 +cycle= 1653 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 1.57e-14 |ddm|= 3.18e-15 + CPU time for cycle= 1653 10.90 sec, wall time 1.78 sec +diis-norm(errvec)=1.9509e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.543293770278485 +cycle= 1654 E= -54.4011622402521 delta_E= -2.84e-14 |g|= 9.75e-15 |ddm|= 7.11e-15 + CPU time for cycle= 1654 11.53 sec, wall time 2.46 sec +diis-norm(errvec)=1.11757e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.54329377027849 +cycle= 1655 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 1.67e-14 |ddm|= 4.88e-15 + CPU time for cycle= 1655 11.47 sec, wall time 2.37 sec +diis-norm(errvec)=1.77224e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278478 +cycle= 1656 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 1.64e-14 |ddm|= 9.99e-15 + CPU time for cycle= 1656 11.80 sec, wall time 2.30 sec +diis-norm(errvec)=2.26968e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.54329377027849 +cycle= 1657 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 1.06e-14 |ddm|= 9.33e-15 + CPU time for cycle= 1657 11.23 sec, wall time 1.79 sec +diis-norm(errvec)=2.95917e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278495 +cycle= 1658 E= -54.4011622402521 delta_E= 2.13e-14 |g|= 1.18e-14 |ddm|= 3.77e-15 + CPU time for cycle= 1658 11.40 sec, wall time 2.54 sec +diis-norm(errvec)=2.11456e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.54329377027849 +cycle= 1659 E= -54.4011622402521 delta_E= -2.13e-14 |g|= 1.81e-14 |ddm|= 2.89e-15 + CPU time for cycle= 1659 11.91 sec, wall time 2.52 sec +diis-norm(errvec)=1.88855e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.543293770278478 +cycle= 1660 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 7.4e-15 |ddm|= 6.44e-15 + CPU time for cycle= 1660 11.86 sec, wall time 2.24 sec +diis-norm(errvec)=1.18099e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278474 +cycle= 1661 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 9.05e-15 |ddm|= 3.89e-15 + CPU time for cycle= 1661 11.86 sec, wall time 2.22 sec +diis-norm(errvec)=3.22562e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278474 +cycle= 1662 E= -54.4011622402521 delta_E= 0 |g|= 1.4e-14 |ddm|= 7.99e-15 + CPU time for cycle= 1662 11.79 sec, wall time 2.38 sec +diis-norm(errvec)=2.91497e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 1663 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 1.62e-14 |ddm|= 9.77e-15 + CPU time for cycle= 1663 11.56 sec, wall time 1.99 sec +diis-norm(errvec)=2.12558e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053056 Ecoul = 19.54329377027847 +cycle= 1664 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 1.26e-14 |ddm|= 1.78e-15 + CPU time for cycle= 1664 11.66 sec, wall time 1.94 sec +diis-norm(errvec)=1.87147e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239992 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.54329377027849 +cycle= 1665 E= -54.4011622402521 delta_E= -2.13e-14 |g|= 2.26e-14 |ddm|= 3.33e-15 + CPU time for cycle= 1665 11.70 sec, wall time 1.93 sec +diis-norm(errvec)=3.72647e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239992 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 1666 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 1.58e-14 |ddm|= 5.33e-15 + CPU time for cycle= 1666 11.55 sec, wall time 1.98 sec +diis-norm(errvec)=2.46338e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239992 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278474 +cycle= 1667 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 1.75e-14 |ddm|= 4.44e-15 + CPU time for cycle= 1667 11.85 sec, wall time 1.98 sec +diis-norm(errvec)=2.26513e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053057 Ecoul = 19.543293770278474 +cycle= 1668 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 2.62e-14 |ddm|= 2.66e-15 + CPU time for cycle= 1668 11.74 sec, wall time 1.95 sec +diis-norm(errvec)=2.63774e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239992 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278474 +cycle= 1669 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 2.72e-14 |ddm|= 4.44e-15 + CPU time for cycle= 1669 11.62 sec, wall time 2.13 sec +diis-norm(errvec)=2.24164e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239992 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278474 +cycle= 1670 E= -54.4011622402521 delta_E= 0 |g|= 1.44e-14 |ddm|= 3.22e-15 + CPU time for cycle= 1670 11.19 sec, wall time 1.94 sec +diis-norm(errvec)=2.51382e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.543293770278474 +cycle= 1671 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 1.44e-14 |ddm|= 9.1e-15 + CPU time for cycle= 1671 11.52 sec, wall time 1.93 sec +diis-norm(errvec)=2.72078e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.54329377027849 +cycle= 1672 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 1.12e-14 |ddm|= 2.22e-15 + CPU time for cycle= 1672 11.50 sec, wall time 2.03 sec +diis-norm(errvec)=1.51277e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278474 +cycle= 1673 E= -54.4011622402521 delta_E= 0 |g|= 7.25e-15 |ddm|= 5.55e-15 + CPU time for cycle= 1673 11.34 sec, wall time 1.81 sec +diis-norm(errvec)=2.25809e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 1674 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 1.63e-14 |ddm|= 3.55e-15 + CPU time for cycle= 1674 11.22 sec, wall time 2.42 sec +diis-norm(errvec)=3.24725e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053057 Ecoul = 19.54329377027848 +cycle= 1675 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 1.37e-14 |ddm|= 2.22e-15 + CPU time for cycle= 1675 11.50 sec, wall time 1.88 sec +diis-norm(errvec)=1.9641e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027849 +cycle= 1676 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 1.06e-14 |ddm|= 1.6e-15 + CPU time for cycle= 1676 11.62 sec, wall time 2.01 sec +diis-norm(errvec)=2.39108e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053057 Ecoul = 19.543293770278478 +cycle= 1677 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 1.11e-14 |ddm|= 7.55e-15 + CPU time for cycle= 1677 11.62 sec, wall time 2.53 sec +diis-norm(errvec)=3.13523e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053057 Ecoul = 19.543293770278474 +cycle= 1678 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 1.62e-14 |ddm|= 3.66e-15 + CPU time for cycle= 1678 11.65 sec, wall time 1.97 sec +diis-norm(errvec)=2.05648e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053056 Ecoul = 19.543293770278467 +cycle= 1679 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 1.5e-14 |ddm|= 1.78e-15 + CPU time for cycle= 1679 11.55 sec, wall time 1.87 sec +diis-norm(errvec)=1.58351e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.543293770278478 +cycle= 1680 E= -54.4011622402521 delta_E= -2.84e-14 |g|= 2.36e-14 |ddm|= 5.66e-15 + CPU time for cycle= 1680 11.63 sec, wall time 2.32 sec +diis-norm(errvec)=2.88883e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053056 Ecoul = 19.543293770278474 +cycle= 1681 E= -54.4011622402521 delta_E= 3.55e-14 |g|= 1.35e-14 |ddm|= 1.78e-15 + CPU time for cycle= 1681 11.48 sec, wall time 1.88 sec +diis-norm(errvec)=1.20779e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239992 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053063 Ecoul = 19.543293770278492 +cycle= 1682 E= -54.4011622402521 delta_E= -4.97e-14 |g|= 1.91e-14 |ddm|= 1.29e-14 + CPU time for cycle= 1682 11.57 sec, wall time 2.12 sec +diis-norm(errvec)=1.80422e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 1683 E= -54.4011622402521 delta_E= 2.84e-14 |g|= 2.61e-14 |ddm|= 9.55e-15 + CPU time for cycle= 1683 11.68 sec, wall time 2.09 sec +diis-norm(errvec)=2.98018e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278478 +cycle= 1684 E= -54.4011622402521 delta_E= -2.84e-14 |g|= 1.47e-14 |ddm|= 6.77e-15 + CPU time for cycle= 1684 11.58 sec, wall time 2.21 sec +diis-norm(errvec)=1.1893e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.54329377027849 +cycle= 1685 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 1.04e-14 |ddm|= 6.66e-15 + CPU time for cycle= 1685 11.46 sec, wall time 2.00 sec +diis-norm(errvec)=2.39436e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 1686 E= -54.4011622402521 delta_E= 2.13e-14 |g|= 1.08e-14 |ddm|= 2.89e-15 + CPU time for cycle= 1686 11.41 sec, wall time 2.13 sec +diis-norm(errvec)=2.57587e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.54329377027848 +cycle= 1687 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 1.04e-14 |ddm|= 5.33e-15 + CPU time for cycle= 1687 11.61 sec, wall time 2.26 sec +diis-norm(errvec)=2.83977e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278492 +cycle= 1688 E= -54.4011622402521 delta_E= 0 |g|= 1.38e-14 |ddm|= 4.22e-15 + CPU time for cycle= 1688 11.01 sec, wall time 1.82 sec +diis-norm(errvec)=1.98392e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278478 +cycle= 1689 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 2.81e-14 |ddm|= 6.22e-15 + CPU time for cycle= 1689 11.63 sec, wall time 2.46 sec +diis-norm(errvec)=2.04702e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.57074123323999 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 1690 E= -54.4011622402521 delta_E= 0 |g|= 1.47e-14 |ddm|= 8.22e-15 + CPU time for cycle= 1690 11.67 sec, wall time 1.92 sec +diis-norm(errvec)=2.47968e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278474 +cycle= 1691 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 2.05e-14 |ddm|= 7.55e-15 + CPU time for cycle= 1691 11.53 sec, wall time 1.89 sec +diis-norm(errvec)=3.16209e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278495 +cycle= 1692 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 1.53e-14 |ddm|= 9.99e-15 + CPU time for cycle= 1692 11.25 sec, wall time 1.89 sec +diis-norm(errvec)=2.29856e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420089 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278485 +cycle= 1693 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 1.07e-14 |ddm|= 1.04e-14 + CPU time for cycle= 1693 11.63 sec, wall time 2.13 sec +diis-norm(errvec)=1.39678e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 1694 E= -54.4011622402521 delta_E= 0 |g|= 1.32e-14 |ddm|= 1.55e-15 + CPU time for cycle= 1694 11.56 sec, wall time 2.95 sec +diis-norm(errvec)=1.37549e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027849 +cycle= 1695 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 1.26e-14 |ddm|= 6e-15 + CPU time for cycle= 1695 11.70 sec, wall time 2.26 sec +diis-norm(errvec)=3.0403e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278478 +cycle= 1696 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 1.43e-14 |ddm|= 7.77e-15 + CPU time for cycle= 1696 11.60 sec, wall time 2.13 sec +diis-norm(errvec)=1.32303e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278495 +cycle= 1697 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 1.11e-14 |ddm|= 1.42e-14 + CPU time for cycle= 1697 11.63 sec, wall time 2.09 sec +diis-norm(errvec)=2.20698e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.54329377027849 +cycle= 1698 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 1.78e-14 |ddm|= 6.88e-15 + CPU time for cycle= 1698 11.45 sec, wall time 2.15 sec +diis-norm(errvec)=1.96655e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.54329377027849 +cycle= 1699 E= -54.4011622402521 delta_E= 0 |g|= 1.91e-14 |ddm|= 9.21e-15 + CPU time for cycle= 1699 11.82 sec, wall time 2.21 sec +diis-norm(errvec)=2.63665e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.57074123323999 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278478 +cycle= 1700 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 1.49e-14 |ddm|= 1.04e-14 + CPU time for cycle= 1700 11.58 sec, wall time 2.00 sec +diis-norm(errvec)=1.79552e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.54329377027849 +cycle= 1701 E= -54.4011622402521 delta_E= -2.13e-14 |g|= 1.16e-14 |ddm|= 4.88e-15 + CPU time for cycle= 1701 11.72 sec, wall time 2.03 sec +diis-norm(errvec)=1.23297e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.57074123323999 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278492 +cycle= 1702 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 7.12e-15 |ddm|= 7.55e-15 + CPU time for cycle= 1702 11.69 sec, wall time 1.90 sec +diis-norm(errvec)=1.51994e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.57074123323999 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278474 +cycle= 1703 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 2.42e-14 |ddm|= 9.1e-15 + CPU time for cycle= 1703 11.63 sec, wall time 1.95 sec +diis-norm(errvec)=5.29424e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.57074123323999 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053056 Ecoul = 19.543293770278474 +cycle= 1704 E= -54.4011622402521 delta_E= 2.84e-14 |g|= 1.39e-14 |ddm|= 2e-15 + CPU time for cycle= 1704 11.76 sec, wall time 2.01 sec +diis-norm(errvec)=1.91743e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.57074123323999 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027847 +cycle= 1705 E= -54.4011622402521 delta_E= -3.55e-14 |g|= 2.56e-14 |ddm|= 6.99e-15 + CPU time for cycle= 1705 11.45 sec, wall time 1.97 sec +diis-norm(errvec)=3.23927e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 1706 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 1.72e-14 |ddm|= 5.44e-15 + CPU time for cycle= 1706 11.54 sec, wall time 1.90 sec +diis-norm(errvec)=1.81878e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 1707 E= -54.4011622402521 delta_E= 0 |g|= 2.05e-14 |ddm|= 1.33e-15 + CPU time for cycle= 1707 11.88 sec, wall time 2.00 sec +diis-norm(errvec)=3.04674e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.54329377027849 +cycle= 1708 E= -54.4011622402521 delta_E= -2.13e-14 |g|= 1.57e-14 |ddm|= 2.66e-15 + CPU time for cycle= 1708 11.69 sec, wall time 1.94 sec +diis-norm(errvec)=1.7992e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.54329377027849 +cycle= 1709 E= -54.4011622402521 delta_E= 0 |g|= 1.24e-14 |ddm|= 4.33e-15 + CPU time for cycle= 1709 11.62 sec, wall time 1.89 sec +diis-norm(errvec)=2.80157e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 1710 E= -54.4011622402521 delta_E= 2.13e-14 |g|= 1.02e-14 |ddm|= 4.66e-15 + CPU time for cycle= 1710 11.45 sec, wall time 1.90 sec +diis-norm(errvec)=1.72767e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 1711 E= -54.4011622402521 delta_E= 0 |g|= 1.59e-14 |ddm|= 7.55e-15 + CPU time for cycle= 1711 10.97 sec, wall time 1.82 sec +diis-norm(errvec)=1.76419e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 1712 E= -54.4011622402521 delta_E= 0 |g|= 1.83e-14 |ddm|= 3.05e-15 + CPU time for cycle= 1712 11.54 sec, wall time 2.81 sec +diis-norm(errvec)=3.83356e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.54329377027849 +cycle= 1713 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 9.17e-15 |ddm|= 5.88e-15 + CPU time for cycle= 1713 11.44 sec, wall time 2.25 sec +diis-norm(errvec)=1.56429e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278485 +cycle= 1714 E= -54.4011622402521 delta_E= -2.13e-14 |g|= 1.19e-14 |ddm|= 1.03e-14 + CPU time for cycle= 1714 11.98 sec, wall time 2.35 sec +diis-norm(errvec)=1.58194e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 1715 E= -54.4011622402521 delta_E= 2.84e-14 |g|= 1.59e-14 |ddm|= 2.44e-15 + CPU time for cycle= 1715 11.80 sec, wall time 2.17 sec +diis-norm(errvec)=1.5712e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278495 +cycle= 1716 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 2.58e-14 |ddm|= 3.22e-15 + CPU time for cycle= 1716 11.74 sec, wall time 2.19 sec +diis-norm(errvec)=3.96641e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.54329377027849 +cycle= 1717 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 2e-14 |ddm|= 1.22e-14 + CPU time for cycle= 1717 11.68 sec, wall time 2.02 sec +diis-norm(errvec)=2.26538e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420089 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094148 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.543293770278474 +cycle= 1718 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 1.62e-14 |ddm|= 7.99e-15 + CPU time for cycle= 1718 11.63 sec, wall time 1.98 sec +diis-norm(errvec)=1.46163e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.54329377027849 +cycle= 1719 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 1.73e-14 |ddm|= 3.55e-15 + CPU time for cycle= 1719 11.67 sec, wall time 1.99 sec +diis-norm(errvec)=1.83091e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.54329377027849 +cycle= 1720 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 1.27e-14 |ddm|= 2.44e-15 + CPU time for cycle= 1720 11.51 sec, wall time 2.05 sec +diis-norm(errvec)=1.33949e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.543293770278478 +cycle= 1721 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 1.49e-14 |ddm|= 9.55e-15 + CPU time for cycle= 1721 11.84 sec, wall time 2.00 sec +diis-norm(errvec)=3.26527e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.54329377027849 +cycle= 1722 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 2.01e-14 |ddm|= 3.77e-15 + CPU time for cycle= 1722 11.36 sec, wall time 1.85 sec +diis-norm(errvec)=1.90822e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.54329377027849 +cycle= 1723 E= -54.4011622402521 delta_E= 0 |g|= 1.53e-14 |ddm|= 8.44e-15 + CPU time for cycle= 1723 11.39 sec, wall time 1.92 sec +diis-norm(errvec)=1.82864e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053057 Ecoul = 19.543293770278474 +cycle= 1724 E= -54.4011622402521 delta_E= 2.84e-14 |g|= 9.69e-15 |ddm|= 6e-15 + CPU time for cycle= 1724 11.45 sec, wall time 1.93 sec +diis-norm(errvec)=1.97575e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027849 +cycle= 1725 E= -54.4011622402521 delta_E= 0 |g|= 1.03e-14 |ddm|= 1.07e-14 + CPU time for cycle= 1725 11.49 sec, wall time 2.00 sec +diis-norm(errvec)=1.21694e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027849 +cycle= 1726 E= -54.4011622402521 delta_E= 0 |g|= 1.29e-14 |ddm|= 4.44e-15 + CPU time for cycle= 1726 11.54 sec, wall time 2.21 sec +diis-norm(errvec)=1.62767e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053057 Ecoul = 19.543293770278474 +cycle= 1727 E= -54.4011622402521 delta_E= 0 |g|= 1.33e-14 |ddm|= 7.11e-15 + CPU time for cycle= 1727 11.42 sec, wall time 1.97 sec +diis-norm(errvec)=1.97894e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.543293770278485 +cycle= 1728 E= -54.4011622402521 delta_E= -2.13e-14 |g|= 1.82e-14 |ddm|= 9.99e-15 + CPU time for cycle= 1728 11.68 sec, wall time 2.34 sec +diis-norm(errvec)=2.42371e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 1729 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 1.23e-14 |ddm|= 2.22e-15 + CPU time for cycle= 1729 11.67 sec, wall time 2.05 sec +diis-norm(errvec)=1.85051e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 1730 E= -54.4011622402521 delta_E= 0 |g|= 1.4e-14 |ddm|= 3.33e-15 + CPU time for cycle= 1730 11.51 sec, wall time 1.99 sec +diis-norm(errvec)=2.71215e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 1731 E= -54.4011622402521 delta_E= 0 |g|= 1.76e-14 |ddm|= 6.66e-15 + CPU time for cycle= 1731 11.75 sec, wall time 2.00 sec +diis-norm(errvec)=1.79796e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053063 Ecoul = 19.543293770278495 +cycle= 1732 E= -54.4011622402521 delta_E= -2.84e-14 |g|= 1.5e-14 |ddm|= 8.44e-15 + CPU time for cycle= 1732 11.54 sec, wall time 2.03 sec +diis-norm(errvec)=2.52505e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278495 +cycle= 1733 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 5.38e-15 |ddm|= 2.89e-15 + CPU time for cycle= 1733 11.54 sec, wall time 1.97 sec +diis-norm(errvec)=1.88217e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053056 Ecoul = 19.543293770278467 +cycle= 1734 E= -54.4011622402521 delta_E= 2.84e-14 |g|= 2.32e-14 |ddm|= 8.22e-15 + CPU time for cycle= 1734 11.70 sec, wall time 2.02 sec +diis-norm(errvec)=3.0269e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278485 +cycle= 1735 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 1.17e-14 |ddm|= 6.66e-15 + CPU time for cycle= 1735 11.51 sec, wall time 1.95 sec +diis-norm(errvec)=2.15529e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420089 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278492 +cycle= 1736 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 1.64e-14 |ddm|= 4.66e-15 + CPU time for cycle= 1736 11.50 sec, wall time 1.94 sec +diis-norm(errvec)=2.28413e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 1737 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 1.7e-14 |ddm|= 1.09e-14 + CPU time for cycle= 1737 11.63 sec, wall time 2.05 sec +diis-norm(errvec)=2.14822e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053057 Ecoul = 19.543293770278474 +cycle= 1738 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 1.83e-14 |ddm|= 2.54e-15 + CPU time for cycle= 1738 11.33 sec, wall time 1.93 sec +diis-norm(errvec)=1.81228e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053056 Ecoul = 19.54329377027847 +cycle= 1739 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 2.16e-14 |ddm|= 5.33e-15 + CPU time for cycle= 1739 11.76 sec, wall time 1.93 sec +diis-norm(errvec)=2.86464e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420089 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278495 +cycle= 1740 E= -54.4011622402521 delta_E= -2.84e-14 |g|= 1.38e-14 |ddm|= 7.99e-15 + CPU time for cycle= 1740 11.57 sec, wall time 1.95 sec +diis-norm(errvec)=2.6177e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 1741 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 1.14e-14 |ddm|= 1.44e-15 + CPU time for cycle= 1741 11.60 sec, wall time 1.94 sec +diis-norm(errvec)=1.28296e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278474 +cycle= 1742 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 1.26e-14 |ddm|= 6.66e-15 + CPU time for cycle= 1742 11.85 sec, wall time 2.01 sec +diis-norm(errvec)=1.99618e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053056 Ecoul = 19.543293770278467 +cycle= 1743 E= -54.4011622402521 delta_E= 2.13e-14 |g|= 2.33e-14 |ddm|= 4.66e-15 + CPU time for cycle= 1743 11.67 sec, wall time 1.98 sec +diis-norm(errvec)=3.05798e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278474 +cycle= 1744 E= -54.4011622402521 delta_E= -2.13e-14 |g|= 1.29e-14 |ddm|= 2.22e-15 + CPU time for cycle= 1744 11.65 sec, wall time 2.01 sec +diis-norm(errvec)=1.74414e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 1745 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 2.67e-14 |ddm|= 1.33e-15 + CPU time for cycle= 1745 11.60 sec, wall time 2.11 sec +diis-norm(errvec)=3.3038e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239992 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278474 +cycle= 1746 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 1.63e-14 |ddm|= 7.11e-15 + CPU time for cycle= 1746 11.51 sec, wall time 2.05 sec +diis-norm(errvec)=2.24814e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239992 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278495 +cycle= 1747 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 2.15e-14 |ddm|= 6.66e-15 + CPU time for cycle= 1747 11.61 sec, wall time 1.93 sec +diis-norm(errvec)=1.89828e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239992 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278495 +cycle= 1748 E= -54.4011622402521 delta_E= 0 |g|= 1.19e-14 |ddm|= 3.11e-15 + CPU time for cycle= 1748 11.81 sec, wall time 2.45 sec +diis-norm(errvec)=1.93467e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239992 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053054 Ecoul = 19.54329377027846 +cycle= 1749 E= -54.4011622402521 delta_E= 3.55e-14 |g|= 1.88e-14 |ddm|= 3.11e-15 + CPU time for cycle= 1749 11.58 sec, wall time 1.92 sec +diis-norm(errvec)=3.15324e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239992 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239993 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278503 +cycle= 1750 E= -54.4011622402521 delta_E= -2.84e-14 |g|= 1.56e-14 |ddm|= 7.33e-15 + CPU time for cycle= 1750 11.42 sec, wall time 1.98 sec +diis-norm(errvec)=2.86113e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278485 +cycle= 1751 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 1.1e-14 |ddm|= 2.44e-15 + CPU time for cycle= 1751 11.71 sec, wall time 2.04 sec +diis-norm(errvec)=2.1713e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027849 +cycle= 1752 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 2.02e-14 |ddm|= 3.55e-15 + CPU time for cycle= 1752 11.60 sec, wall time 1.92 sec +diis-norm(errvec)=2.33806e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.54329377027849 +cycle= 1753 E= -54.4011622402521 delta_E= -2.84e-14 |g|= 1.04e-14 |ddm|= 2.78e-15 + CPU time for cycle= 1753 11.56 sec, wall time 2.05 sec +diis-norm(errvec)=1.21288e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053057 Ecoul = 19.54329377027848 +cycle= 1754 E= -54.4011622402521 delta_E= 3.55e-14 |g|= 2.52e-14 |ddm|= 8.1e-15 + CPU time for cycle= 1754 11.59 sec, wall time 1.88 sec +diis-norm(errvec)=3.38367e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027849 +cycle= 1755 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 2.21e-14 |ddm|= 4.44e-15 + CPU time for cycle= 1755 11.43 sec, wall time 1.88 sec +diis-norm(errvec)=3.23541e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.54329377027848 +cycle= 1756 E= -54.4011622402521 delta_E= -2.13e-14 |g|= 1.7e-14 |ddm|= 8.22e-15 + CPU time for cycle= 1756 11.56 sec, wall time 2.12 sec +diis-norm(errvec)=2.39944e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053053 Ecoul = 19.543293770278463 +cycle= 1757 E= -54.4011622402521 delta_E= 5.68e-14 |g|= 1.42e-14 |ddm|= 2.89e-15 + CPU time for cycle= 1757 11.62 sec, wall time 2.41 sec +diis-norm(errvec)=2.29378e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 1758 E= -54.4011622402521 delta_E= -4.26e-14 |g|= 1.5e-14 |ddm|= 7.99e-15 + CPU time for cycle= 1758 11.42 sec, wall time 2.08 sec +diis-norm(errvec)=2.16374e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278485 +cycle= 1759 E= -54.4011622402521 delta_E= -2.84e-14 |g|= 1.14e-14 |ddm|= 4.22e-15 + CPU time for cycle= 1759 11.68 sec, wall time 2.09 sec +diis-norm(errvec)=2.18791e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278485 +cycle= 1760 E= -54.4011622402521 delta_E= 2.84e-14 |g|= 1.84e-14 |ddm|= 5.33e-15 + CPU time for cycle= 1760 11.66 sec, wall time 2.09 sec +diis-norm(errvec)=2.26234e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.54329377027849 +cycle= 1761 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 1.45e-14 |ddm|= 5.77e-15 + CPU time for cycle= 1761 11.84 sec, wall time 2.06 sec +diis-norm(errvec)=1.99934e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420089 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094148 LUMO = 0.14062899492049 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 1762 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 9.7e-15 |ddm|= 1.19e-15 + CPU time for cycle= 1762 11.72 sec, wall time 1.97 sec +diis-norm(errvec)=2.68401e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278485 +cycle= 1763 E= -54.4011622402521 delta_E= 0 |g|= 1.65e-14 |ddm|= 5.77e-15 + CPU time for cycle= 1763 11.68 sec, wall time 2.01 sec +diis-norm(errvec)=1.75373e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.543293770278485 +cycle= 1764 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 1.86e-14 |ddm|= 5.55e-15 + CPU time for cycle= 1764 11.70 sec, wall time 1.90 sec +diis-norm(errvec)=3.19351e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278503 +cycle= 1765 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 2.71e-14 |ddm|= 3.11e-15 + CPU time for cycle= 1765 11.61 sec, wall time 1.90 sec +diis-norm(errvec)=1.63992e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278478 +cycle= 1766 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 1.74e-14 |ddm|= 6.11e-15 + CPU time for cycle= 1766 11.95 sec, wall time 2.32 sec +diis-norm(errvec)=2.05332e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278474 +cycle= 1767 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 1.98e-14 |ddm|= 1.04e-14 + CPU time for cycle= 1767 11.47 sec, wall time 1.94 sec +diis-norm(errvec)=2.94963e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420089 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.54329377027849 +cycle= 1768 E= -54.4011622402521 delta_E= 0 |g|= 9.3e-15 |ddm|= 6.22e-15 + CPU time for cycle= 1768 11.69 sec, wall time 1.97 sec +diis-norm(errvec)=2.21232e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094148 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053056 Ecoul = 19.54329377027847 +cycle= 1769 E= -54.4011622402521 delta_E= 2.13e-14 |g|= 2.16e-14 |ddm|= 6.11e-15 + CPU time for cycle= 1769 11.52 sec, wall time 1.86 sec +diis-norm(errvec)=2.23428e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.543293770278492 +cycle= 1770 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 1.8e-14 |ddm|= 4.66e-15 + CPU time for cycle= 1770 11.81 sec, wall time 2.29 sec +diis-norm(errvec)=2.43503e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027849 +cycle= 1771 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 2.93e-14 |ddm|= 8.66e-15 + CPU time for cycle= 1771 11.48 sec, wall time 2.25 sec +diis-norm(errvec)=3.66962e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278492 +cycle= 1772 E= -54.4011622402521 delta_E= -2.13e-14 |g|= 1.52e-14 |ddm|= 7.11e-15 + CPU time for cycle= 1772 11.37 sec, wall time 1.80 sec +diis-norm(errvec)=2.28377e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027849 +cycle= 1773 E= -54.4011622402521 delta_E= 2.13e-14 |g|= 8.79e-15 |ddm|= 2.22e-15 + CPU time for cycle= 1773 11.41 sec, wall time 2.08 sec +diis-norm(errvec)=1.91226e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278485 +cycle= 1774 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 1.94e-14 |ddm|= 5.55e-15 + CPU time for cycle= 1774 11.70 sec, wall time 2.00 sec +diis-norm(errvec)=1.6749e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278478 +cycle= 1775 E= -54.4011622402521 delta_E= 0 |g|= 1.45e-14 |ddm|= 4.33e-15 + CPU time for cycle= 1775 11.73 sec, wall time 2.38 sec +diis-norm(errvec)=1.7688e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278485 +cycle= 1776 E= -54.4011622402521 delta_E= 0 |g|= 2.21e-14 |ddm|= 4.22e-15 + CPU time for cycle= 1776 11.87 sec, wall time 2.35 sec +diis-norm(errvec)=2.3562e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420089 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094153 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053057 Ecoul = 19.54329377027848 +cycle= 1777 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 2.71e-14 |ddm|= 8.44e-15 + CPU time for cycle= 1777 11.55 sec, wall time 1.94 sec +diis-norm(errvec)=3.29474e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027849 +cycle= 1778 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 1.52e-14 |ddm|= 5.55e-15 + CPU time for cycle= 1778 11.64 sec, wall time 2.01 sec +diis-norm(errvec)=3.00038e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.57074123323999 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278478 +cycle= 1779 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 1.01e-14 |ddm|= 7.77e-15 + CPU time for cycle= 1779 11.60 sec, wall time 1.93 sec +diis-norm(errvec)=2.06026e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278478 +cycle= 1780 E= -54.4011622402521 delta_E= 0 |g|= 1.6e-14 |ddm|= 4.44e-15 + CPU time for cycle= 1780 11.59 sec, wall time 2.18 sec +diis-norm(errvec)=1.68898e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278495 +cycle= 1781 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 1.85e-14 |ddm|= 3.66e-15 + CPU time for cycle= 1781 11.42 sec, wall time 1.93 sec +diis-norm(errvec)=2.3237e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.543293770278485 +cycle= 1782 E= -54.4011622402521 delta_E= 0 |g|= 2.22e-14 |ddm|= 9.55e-15 + CPU time for cycle= 1782 11.27 sec, wall time 2.11 sec +diis-norm(errvec)=2.79727e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053063 Ecoul = 19.543293770278492 +cycle= 1783 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 2.47e-14 |ddm|= 1.04e-14 + CPU time for cycle= 1783 11.51 sec, wall time 1.87 sec +diis-norm(errvec)=3.26997e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278503 +cycle= 1784 E= -54.4011622402521 delta_E= 2.13e-14 |g|= 1.41e-14 |ddm|= 9.99e-15 + CPU time for cycle= 1784 11.45 sec, wall time 2.00 sec +diis-norm(errvec)=1.5775e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278485 +cycle= 1785 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 1.58e-14 |ddm|= 9.55e-15 + CPU time for cycle= 1785 11.21 sec, wall time 1.89 sec +diis-norm(errvec)=2.09149e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.543293770278485 +cycle= 1786 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 1.73e-14 |ddm|= 1.29e-14 + CPU time for cycle= 1786 11.54 sec, wall time 1.91 sec +diis-norm(errvec)=2.28879e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.54329377027849 +cycle= 1787 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 1.1e-14 |ddm|= 2.89e-15 + CPU time for cycle= 1787 11.47 sec, wall time 2.01 sec +diis-norm(errvec)=9.18102e-15 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053056 Ecoul = 19.543293770278467 +cycle= 1788 E= -54.4011622402521 delta_E= 2.13e-14 |g|= 1.3e-14 |ddm|= 3.33e-15 + CPU time for cycle= 1788 11.47 sec, wall time 1.98 sec +diis-norm(errvec)=1.87262e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027847 +cycle= 1789 E= -54.4011622402521 delta_E= -2.84e-14 |g|= 1.87e-14 |ddm|= 7.55e-15 + CPU time for cycle= 1789 11.37 sec, wall time 2.03 sec +diis-norm(errvec)=2.73178e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.543293770278485 +cycle= 1790 E= -54.4011622402521 delta_E= 0 |g|= 7.65e-15 |ddm|= 5.55e-15 + CPU time for cycle= 1790 11.69 sec, wall time 2.20 sec +diis-norm(errvec)=1.65906e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053057 Ecoul = 19.543293770278478 +cycle= 1791 E= -54.4011622402521 delta_E= 2.84e-14 |g|= 1.71e-14 |ddm|= 2.22e-15 + CPU time for cycle= 1791 11.59 sec, wall time 1.90 sec +diis-norm(errvec)=2.741e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053064 Ecoul = 19.543293770278513 +cycle= 1792 E= -54.4011622402521 delta_E= -4.26e-14 |g|= 2.05e-14 |ddm|= 4.66e-15 + CPU time for cycle= 1792 11.14 sec, wall time 1.87 sec +diis-norm(errvec)=2.38956e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278503 +cycle= 1793 E= -54.4011622402521 delta_E= 2.13e-14 |g|= 1.41e-14 |ddm|= 1.33e-15 + CPU time for cycle= 1793 10.85 sec, wall time 1.80 sec +diis-norm(errvec)=2.21869e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053057 Ecoul = 19.54329377027848 +cycle= 1794 E= -54.4011622402521 delta_E= 2.13e-14 |g|= 1.67e-14 |ddm|= 4.22e-15 + CPU time for cycle= 1794 10.88 sec, wall time 1.81 sec +diis-norm(errvec)=1.17536e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.54329377027849 +cycle= 1795 E= -54.4011622402521 delta_E= -2.13e-14 |g|= 2.5e-14 |ddm|= 6.88e-15 + CPU time for cycle= 1795 11.01 sec, wall time 1.88 sec +diis-norm(errvec)=3.16965e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.54329377027849 +cycle= 1796 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 1.92e-14 |ddm|= 2.66e-15 + CPU time for cycle= 1796 11.46 sec, wall time 3.13 sec +diis-norm(errvec)=1.8367e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278492 +cycle= 1797 E= -54.4011622402521 delta_E= 3.55e-14 |g|= 2.18e-14 |ddm|= 8.88e-15 + CPU time for cycle= 1797 11.28 sec, wall time 1.87 sec +diis-norm(errvec)=3.31793e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.57074123323999 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.543293770278492 +cycle= 1798 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 2.36e-14 |ddm|= 1.55e-14 + CPU time for cycle= 1798 10.91 sec, wall time 1.81 sec +diis-norm(errvec)=2.70565e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.543293770278492 +cycle= 1799 E= -54.4011622402521 delta_E= 0 |g|= 1.84e-14 |ddm|= 4.22e-15 + CPU time for cycle= 1799 11.15 sec, wall time 1.82 sec +diis-norm(errvec)=2.16973e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.57074123323999 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278495 +cycle= 1800 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 2.33e-14 |ddm|= 4.22e-15 + CPU time for cycle= 1800 10.97 sec, wall time 1.87 sec +diis-norm(errvec)=2.99374e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.57074123323999 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.543293770278485 +cycle= 1801 E= -54.4011622402521 delta_E= 0 |g|= 3.01e-14 |ddm|= 5.88e-15 + CPU time for cycle= 1801 11.44 sec, wall time 2.92 sec +diis-norm(errvec)=3.98594e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.54329377027848 +cycle= 1802 E= -54.4011622402521 delta_E= 0 |g|= 2.07e-14 |ddm|= 8.77e-15 + CPU time for cycle= 1802 11.27 sec, wall time 1.81 sec +diis-norm(errvec)=3.32762e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053063 Ecoul = 19.543293770278495 +cycle= 1803 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 1.23e-14 |ddm|= 4.88e-15 + CPU time for cycle= 1803 11.64 sec, wall time 1.99 sec +diis-norm(errvec)=2.61782e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.14062899492049 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 1804 E= -54.4011622402521 delta_E= 2.84e-14 |g|= 2.34e-14 |ddm|= 8.1e-15 + CPU time for cycle= 1804 11.44 sec, wall time 1.89 sec +diis-norm(errvec)=2.95757e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053057 Ecoul = 19.543293770278467 +cycle= 1805 E= -54.4011622402521 delta_E= 0 |g|= 3.37e-14 |ddm|= 2.22e-15 + CPU time for cycle= 1805 11.35 sec, wall time 2.31 sec +diis-norm(errvec)=3.6272e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420089 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.54329377027849 +cycle= 1806 E= -54.4011622402521 delta_E= -2.13e-14 |g|= 8.69e-15 |ddm|= 4.22e-15 + CPU time for cycle= 1806 11.32 sec, wall time 1.88 sec +diis-norm(errvec)=1.26802e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094148 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.54329377027849 +cycle= 1807 E= -54.4011622402521 delta_E= 0 |g|= 6.1e-15 |ddm|= 3.77e-15 + CPU time for cycle= 1807 11.17 sec, wall time 3.14 sec +diis-norm(errvec)=1.01083e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278492 +cycle= 1808 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 1.52e-14 |ddm|= 5.55e-15 + CPU time for cycle= 1808 11.11 sec, wall time 1.87 sec +diis-norm(errvec)=1.40503e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.5432937702785 +cycle= 1809 E= -54.4011622402521 delta_E= 0 |g|= 1.79e-14 |ddm|= 3.77e-15 + CPU time for cycle= 1809 11.39 sec, wall time 1.90 sec +diis-norm(errvec)=1.38189e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.57074123323999 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278474 +cycle= 1810 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 9.36e-15 |ddm|= 5.55e-15 + CPU time for cycle= 1810 11.39 sec, wall time 1.90 sec +diis-norm(errvec)=1.34816e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.57074123323999 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278492 +cycle= 1811 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 2.05e-14 |ddm|= 2.22e-15 + CPU time for cycle= 1811 11.55 sec, wall time 2.12 sec +diis-norm(errvec)=1.53784e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.57074123323999 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920494 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.54329377027849 +cycle= 1812 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 1.57e-14 |ddm|= 7.55e-15 + CPU time for cycle= 1812 11.60 sec, wall time 1.97 sec +diis-norm(errvec)=1.97262e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.57074123323999 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920494 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.543293770278485 +cycle= 1813 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 1.33e-14 |ddm|= 4e-15 + CPU time for cycle= 1813 10.87 sec, wall time 2.72 sec +diis-norm(errvec)=1.77317e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.57074123323999 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053056 Ecoul = 19.54329377027847 +cycle= 1814 E= -54.4011622402521 delta_E= 2.84e-14 |g|= 1.01e-14 |ddm|= 7.77e-15 + CPU time for cycle= 1814 11.30 sec, wall time 1.89 sec +diis-norm(errvec)=1.83575e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053053 Ecoul = 19.54329377027846 +cycle= 1815 E= -54.4011622402521 delta_E= 2.13e-14 |g|= 1.36e-14 |ddm|= 1.78e-15 + CPU time for cycle= 1815 11.18 sec, wall time 1.80 sec +diis-norm(errvec)=2.23172e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278474 +cycle= 1816 E= -54.4011622402521 delta_E= -4.26e-14 |g|= 3.13e-14 |ddm|= 5.33e-15 + CPU time for cycle= 1816 11.18 sec, wall time 2.92 sec +diis-norm(errvec)=4.19534e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278492 +cycle= 1817 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 1.93e-14 |ddm|= 2.22e-15 + CPU time for cycle= 1817 10.32 sec, wall time 1.77 sec +diis-norm(errvec)=4.56142e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278485 +cycle= 1818 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 1.34e-14 |ddm|= 8.22e-15 + CPU time for cycle= 1818 11.49 sec, wall time 2.64 sec +diis-norm(errvec)=2.60344e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053063 Ecoul = 19.543293770278503 +cycle= 1819 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 1.01e-14 |ddm|= 4.88e-15 + CPU time for cycle= 1819 11.57 sec, wall time 1.96 sec +diis-norm(errvec)=3.84906e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278474 +cycle= 1820 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 1.1e-14 |ddm|= 3.77e-15 + CPU time for cycle= 1820 10.61 sec, wall time 1.72 sec +diis-norm(errvec)=1.59646e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053057 Ecoul = 19.543293770278474 +cycle= 1821 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 1.47e-14 |ddm|= 3.55e-15 + CPU time for cycle= 1821 11.10 sec, wall time 1.89 sec +diis-norm(errvec)=2.5389e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239992 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278478 +cycle= 1822 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 9.35e-15 |ddm|= 8.44e-15 + CPU time for cycle= 1822 10.95 sec, wall time 2.52 sec +diis-norm(errvec)=2.23698e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 1823 E= -54.4011622402521 delta_E= 0 |g|= 2.33e-14 |ddm|= 3.06e-15 + CPU time for cycle= 1823 11.21 sec, wall time 1.88 sec +diis-norm(errvec)=2.55709e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.543293770278485 +cycle= 1824 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 1.55e-14 |ddm|= 2.89e-15 + CPU time for cycle= 1824 11.11 sec, wall time 1.81 sec +diis-norm(errvec)=1.7869e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094153 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278492 +cycle= 1825 E= -54.4011622402521 delta_E= 0 |g|= 6.17e-15 |ddm|= 1.01e-14 + CPU time for cycle= 1825 10.70 sec, wall time 1.79 sec +diis-norm(errvec)=1.63996e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.5432937702785 +cycle= 1826 E= -54.4011622402521 delta_E= 0 |g|= 1.54e-14 |ddm|= 8.22e-15 + CPU time for cycle= 1826 11.05 sec, wall time 2.82 sec +diis-norm(errvec)=2.07248e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053057 Ecoul = 19.543293770278485 +cycle= 1827 E= -54.4011622402521 delta_E= 2.84e-14 |g|= 1.44e-14 |ddm|= 4.22e-15 + CPU time for cycle= 1827 11.42 sec, wall time 1.88 sec +diis-norm(errvec)=1.96876e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094153 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.543293770278495 +cycle= 1828 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 9.76e-15 |ddm|= 3.55e-15 + CPU time for cycle= 1828 11.12 sec, wall time 1.81 sec +diis-norm(errvec)=2.61509e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 1829 E= -54.4011622402521 delta_E= 0 |g|= 1.49e-14 |ddm|= 1.78e-15 + CPU time for cycle= 1829 11.07 sec, wall time 2.83 sec +diis-norm(errvec)=2.01875e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.54329377027849 +cycle= 1830 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 2.05e-14 |ddm|= 9.33e-15 + CPU time for cycle= 1830 11.23 sec, wall time 1.86 sec +diis-norm(errvec)=2.62876e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.57074123323999 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.54329377027848 +cycle= 1831 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 1.54e-14 |ddm|= 5.11e-15 + CPU time for cycle= 1831 11.00 sec, wall time 1.81 sec +diis-norm(errvec)=2.26104e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.57074123323999 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.5432937702785 +cycle= 1832 E= -54.4011622402521 delta_E= 0 |g|= 8.62e-15 |ddm|= 3.33e-15 + CPU time for cycle= 1832 11.33 sec, wall time 2.32 sec +diis-norm(errvec)=1.34366e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.57074123323999 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278492 +cycle= 1833 E= -54.4011622402521 delta_E= 0 |g|= 1.8e-14 |ddm|= 1.13e-14 + CPU time for cycle= 1833 11.36 sec, wall time 1.97 sec +diis-norm(errvec)=3.61124e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.57074123323999 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027847 +cycle= 1834 E= -54.4011622402521 delta_E= 0 |g|= 1.75e-14 |ddm|= 5.77e-15 + CPU time for cycle= 1834 11.78 sec, wall time 2.33 sec +diis-norm(errvec)=2.52409e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.57074123323999 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.543293770278478 +cycle= 1835 E= -54.4011622402521 delta_E= 0 |g|= 1.67e-14 |ddm|= 8.66e-15 + CPU time for cycle= 1835 11.67 sec, wall time 2.08 sec +diis-norm(errvec)=1.94506e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.57074123323999 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053056 Ecoul = 19.543293770278467 +cycle= 1836 E= -54.4011622402521 delta_E= 2.84e-14 |g|= 1.33e-14 |ddm|= 3.11e-15 + CPU time for cycle= 1836 11.48 sec, wall time 2.03 sec +diis-norm(errvec)=1.53333e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.57074123323999 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278478 +cycle= 1837 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 2.03e-14 |ddm|= 2.44e-15 + CPU time for cycle= 1837 11.12 sec, wall time 1.98 sec +diis-norm(errvec)=2.76391e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.543293770278478 +cycle= 1838 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 2.17e-14 |ddm|= 1.78e-15 + CPU time for cycle= 1838 11.62 sec, wall time 2.18 sec +diis-norm(errvec)=3.70808e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278478 +cycle= 1839 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 8.71e-15 |ddm|= 8.77e-15 + CPU time for cycle= 1839 11.58 sec, wall time 2.16 sec +diis-norm(errvec)=1.6805e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094153 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278492 +cycle= 1840 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 1.36e-14 |ddm|= 5.33e-15 + CPU time for cycle= 1840 11.68 sec, wall time 2.00 sec +diis-norm(errvec)=2.20349e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.54329377027849 +cycle= 1841 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 1.74e-14 |ddm|= 3.77e-15 + CPU time for cycle= 1841 11.59 sec, wall time 1.90 sec +diis-norm(errvec)=2.72971e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053057 Ecoul = 19.54329377027847 +cycle= 1842 E= -54.4011622402521 delta_E= 2.13e-14 |g|= 1.12e-14 |ddm|= 2.22e-15 + CPU time for cycle= 1842 11.71 sec, wall time 1.98 sec +diis-norm(errvec)=2.3289e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053057 Ecoul = 19.543293770278467 +cycle= 1843 E= -54.4011622402521 delta_E= 0 |g|= 1.24e-14 |ddm|= 1.78e-15 + CPU time for cycle= 1843 11.66 sec, wall time 1.91 sec +diis-norm(errvec)=1.58749e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094153 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278478 +cycle= 1844 E= -54.4011622402521 delta_E= -2.84e-14 |g|= 1.28e-14 |ddm|= 8.44e-15 + CPU time for cycle= 1844 11.34 sec, wall time 1.88 sec +diis-norm(errvec)=1.82999e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278474 +cycle= 1845 E= -54.4011622402521 delta_E= 2.13e-14 |g|= 2.06e-14 |ddm|= 4e-15 + CPU time for cycle= 1845 10.85 sec, wall time 2.09 sec +diis-norm(errvec)=2.08654e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 1846 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 3.52e-14 |ddm|= 8.44e-15 + CPU time for cycle= 1846 11.04 sec, wall time 2.15 sec +diis-norm(errvec)=3.27385e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053057 Ecoul = 19.543293770278474 +cycle= 1847 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 1.69e-14 |ddm|= 5.22e-15 + CPU time for cycle= 1847 11.47 sec, wall time 1.88 sec +diis-norm(errvec)=1.77573e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.57074123323999 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053057 Ecoul = 19.54329377027847 +cycle= 1848 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 1.66e-14 |ddm|= 3.33e-15 + CPU time for cycle= 1848 11.51 sec, wall time 1.88 sec +diis-norm(errvec)=3.3152e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.57074123323999 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.54329377027849 +cycle= 1849 E= -54.4011622402521 delta_E= -2.13e-14 |g|= 1.36e-14 |ddm|= 4.44e-15 + CPU time for cycle= 1849 11.43 sec, wall time 2.25 sec +diis-norm(errvec)=3.36817e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053056 Ecoul = 19.543293770278467 +cycle= 1850 E= -54.4011622402521 delta_E= 3.55e-14 |g|= 2.38e-14 |ddm|= 6.55e-15 + CPU time for cycle= 1850 11.53 sec, wall time 2.14 sec +diis-norm(errvec)=2.81712e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 1851 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 1.67e-14 |ddm|= 3.89e-15 + CPU time for cycle= 1851 11.56 sec, wall time 1.97 sec +diis-norm(errvec)=3.86589e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053057 Ecoul = 19.543293770278485 +cycle= 1852 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 1.28e-14 |ddm|= 3.33e-15 + CPU time for cycle= 1852 11.51 sec, wall time 1.95 sec +diis-norm(errvec)=2.95114e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278495 +cycle= 1853 E= -54.4011622402521 delta_E= -2.84e-14 |g|= 1.49e-14 |ddm|= 2.44e-15 + CPU time for cycle= 1853 11.42 sec, wall time 1.87 sec +diis-norm(errvec)=2.49981e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278495 +cycle= 1854 E= -54.4011622402521 delta_E= 2.84e-14 |g|= 1.98e-14 |ddm|= 9.44e-15 + CPU time for cycle= 1854 10.83 sec, wall time 1.80 sec +diis-norm(errvec)=4.86523e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278474 +cycle= 1855 E= -54.4011622402521 delta_E= -2.13e-14 |g|= 2.58e-14 |ddm|= 4.88e-15 + CPU time for cycle= 1855 11.41 sec, wall time 1.91 sec +diis-norm(errvec)=2.04063e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.54329377027848 +cycle= 1856 E= -54.4011622402521 delta_E= -2.13e-14 |g|= 1.7e-14 |ddm|= 4.11e-15 + CPU time for cycle= 1856 11.45 sec, wall time 1.91 sec +diis-norm(errvec)=1.78177e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.543293770278485 +cycle= 1857 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 1.53e-14 |ddm|= 2.55e-15 + CPU time for cycle= 1857 11.59 sec, wall time 2.72 sec +diis-norm(errvec)=2.31188e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.543293770278478 +cycle= 1858 E= -54.4011622402521 delta_E= 0 |g|= 2.12e-14 |ddm|= 4.22e-15 + CPU time for cycle= 1858 10.82 sec, wall time 1.78 sec +diis-norm(errvec)=2.48069e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053056 Ecoul = 19.543293770278463 +cycle= 1859 E= -54.4011622402521 delta_E= 2.84e-14 |g|= 1.74e-14 |ddm|= 6.88e-15 + CPU time for cycle= 1859 11.47 sec, wall time 1.91 sec +diis-norm(errvec)=2.32911e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.54329377027849 +cycle= 1860 E= -54.4011622402521 delta_E= -3.55e-14 |g|= 1.17e-14 |ddm|= 9.55e-15 + CPU time for cycle= 1860 11.35 sec, wall time 1.90 sec +diis-norm(errvec)=2.03374e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.54329377027849 +cycle= 1861 E= -54.4011622402521 delta_E= 0 |g|= 1.71e-14 |ddm|= 9.99e-15 + CPU time for cycle= 1861 11.07 sec, wall time 1.88 sec +diis-norm(errvec)=3.12949e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278467 +cycle= 1862 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 1.44e-14 |ddm|= 3.77e-15 + CPU time for cycle= 1862 11.33 sec, wall time 2.41 sec +diis-norm(errvec)=3.41249e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 1863 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 9.57e-15 |ddm|= 7.55e-15 + CPU time for cycle= 1863 11.00 sec, wall time 2.22 sec +diis-norm(errvec)=2.73457e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053056 Ecoul = 19.54329377027847 +cycle= 1864 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 9.76e-15 |ddm|= 4.44e-15 + CPU time for cycle= 1864 11.28 sec, wall time 1.88 sec +diis-norm(errvec)=2.56891e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239992 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.54329377027849 +cycle= 1865 E= -54.4011622402521 delta_E= -3.55e-14 |g|= 1.36e-14 |ddm|= 2.22e-15 + CPU time for cycle= 1865 10.92 sec, wall time 1.80 sec +diis-norm(errvec)=2.14817e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053056 Ecoul = 19.543293770278478 +cycle= 1866 E= -54.4011622402521 delta_E= 4.97e-14 |g|= 2.3e-14 |ddm|= 3.33e-15 + CPU time for cycle= 1866 10.92 sec, wall time 2.51 sec +diis-norm(errvec)=2.19907e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053057 Ecoul = 19.54329377027848 +cycle= 1867 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 1.01e-14 |ddm|= 3.89e-15 + CPU time for cycle= 1867 11.41 sec, wall time 1.88 sec +diis-norm(errvec)=1.95201e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053057 Ecoul = 19.543293770278478 +cycle= 1868 E= -54.4011622402521 delta_E= 0 |g|= 1.96e-14 |ddm|= 5.11e-15 + CPU time for cycle= 1868 10.73 sec, wall time 1.71 sec +diis-norm(errvec)=1.77691e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 1869 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 1.99e-14 |ddm|= 5.55e-15 + CPU time for cycle= 1869 11.82 sec, wall time 2.90 sec +diis-norm(errvec)=2.68369e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027849 +cycle= 1870 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 6.62e-15 |ddm|= 5.33e-15 + CPU time for cycle= 1870 11.80 sec, wall time 2.12 sec +diis-norm(errvec)=1.93367e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278478 +cycle= 1871 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 1.43e-14 |ddm|= 3.33e-15 + CPU time for cycle= 1871 11.62 sec, wall time 2.00 sec +diis-norm(errvec)=1.66813e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.54329377027849 +cycle= 1872 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 1.64e-14 |ddm|= 5.11e-15 + CPU time for cycle= 1872 11.62 sec, wall time 1.91 sec +diis-norm(errvec)=2.97944e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.543293770278492 +cycle= 1873 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 9.52e-15 |ddm|= 2.22e-15 + CPU time for cycle= 1873 11.65 sec, wall time 1.99 sec +diis-norm(errvec)=2.97789e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094153 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278495 +cycle= 1874 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 1.26e-14 |ddm|= 5.77e-15 + CPU time for cycle= 1874 11.54 sec, wall time 1.90 sec +diis-norm(errvec)=1.81403e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420089 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420089 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278474 +cycle= 1875 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 2e-14 |ddm|= 4.88e-15 + CPU time for cycle= 1875 11.65 sec, wall time 1.93 sec +diis-norm(errvec)=2.42786e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027849 +cycle= 1876 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 2.12e-14 |ddm|= 5.11e-15 + CPU time for cycle= 1876 11.35 sec, wall time 1.88 sec +diis-norm(errvec)=2.57274e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278474 +cycle= 1877 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 1.2e-14 |ddm|= 3.33e-15 + CPU time for cycle= 1877 11.57 sec, wall time 1.99 sec +diis-norm(errvec)=1.64107e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.54329377027849 +cycle= 1878 E= -54.4011622402521 delta_E= 0 |g|= 2.39e-14 |ddm|= 1.78e-15 + CPU time for cycle= 1878 11.14 sec, wall time 1.87 sec +diis-norm(errvec)=1.93541e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.54329377027849 +cycle= 1879 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 1.96e-14 |ddm|= 3.77e-15 + CPU time for cycle= 1879 11.40 sec, wall time 1.90 sec +diis-norm(errvec)=3.18297e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 1880 E= -54.4011622402521 delta_E= 2.13e-14 |g|= 1.89e-14 |ddm|= 1.67e-15 + CPU time for cycle= 1880 11.54 sec, wall time 1.92 sec +diis-norm(errvec)=1.87966e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.543293770278495 +cycle= 1881 E= -54.4011622402521 delta_E= 0 |g|= 2.21e-14 |ddm|= 8.88e-15 + CPU time for cycle= 1881 11.60 sec, wall time 1.91 sec +diis-norm(errvec)=3.84554e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420089 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053063 Ecoul = 19.5432937702785 +cycle= 1882 E= -54.4011622402521 delta_E= -2.84e-14 |g|= 1.59e-14 |ddm|= 7.11e-15 + CPU time for cycle= 1882 11.54 sec, wall time 2.17 sec +diis-norm(errvec)=1.97728e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278495 +cycle= 1883 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 9.47e-15 |ddm|= 3.44e-15 + CPU time for cycle= 1883 11.71 sec, wall time 1.95 sec +diis-norm(errvec)=2.09736e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278485 +cycle= 1884 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 9.76e-15 |ddm|= 5.66e-15 + CPU time for cycle= 1884 11.47 sec, wall time 1.89 sec +diis-norm(errvec)=2.3366e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053064 Ecoul = 19.543293770278506 +cycle= 1885 E= -54.4011622402521 delta_E= -2.84e-14 |g|= 1.02e-14 |ddm|= 5.77e-15 + CPU time for cycle= 1885 11.60 sec, wall time 1.95 sec +diis-norm(errvec)=1.47889e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 1886 E= -54.4011622402521 delta_E= 2.84e-14 |g|= 1.71e-14 |ddm|= 4.44e-15 + CPU time for cycle= 1886 11.68 sec, wall time 1.98 sec +diis-norm(errvec)=2.0011e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.57074123323999 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027849 +cycle= 1887 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 2.18e-14 |ddm|= 5.77e-15 + CPU time for cycle= 1887 11.53 sec, wall time 1.91 sec +diis-norm(errvec)=3.8748e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.543293770278492 +cycle= 1888 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 9.08e-15 |ddm|= 6.66e-15 + CPU time for cycle= 1888 11.55 sec, wall time 1.89 sec +diis-norm(errvec)=2.08304e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094148 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278495 +cycle= 1889 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 9.67e-15 |ddm|= 1.04e-14 + CPU time for cycle= 1889 11.37 sec, wall time 1.87 sec +diis-norm(errvec)=1.10897e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.57074123323999 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027849 +cycle= 1890 E= -54.4011622402521 delta_E= 2.13e-14 |g|= 1.44e-14 |ddm|= 2.44e-15 + CPU time for cycle= 1890 11.80 sec, wall time 2.11 sec +diis-norm(errvec)=2.21491e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.57074123323999 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 1891 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 2.25e-14 |ddm|= 5.77e-15 + CPU time for cycle= 1891 11.78 sec, wall time 1.90 sec +diis-norm(errvec)=2.4978e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053057 Ecoul = 19.543293770278474 +cycle= 1892 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 8.79e-15 |ddm|= 8.22e-15 + CPU time for cycle= 1892 11.46 sec, wall time 1.88 sec +diis-norm(errvec)=1.5925e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.54329377027848 +cycle= 1893 E= -54.4011622402521 delta_E= -2.13e-14 |g|= 1.41e-14 |ddm|= 4.44e-15 + CPU time for cycle= 1893 10.94 sec, wall time 1.86 sec +diis-norm(errvec)=2.04818e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053056 Ecoul = 19.543293770278467 +cycle= 1894 E= -54.4011622402521 delta_E= 2.84e-14 |g|= 9.73e-15 |ddm|= 7.11e-15 + CPU time for cycle= 1894 11.33 sec, wall time 1.90 sec +diis-norm(errvec)=1.92579e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.14062899492049 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278478 +cycle= 1895 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 1.38e-14 |ddm|= 3e-15 + CPU time for cycle= 1895 11.48 sec, wall time 1.91 sec +diis-norm(errvec)=2.20397e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 1896 E= -54.4011622402521 delta_E= 0 |g|= 1.94e-14 |ddm|= 8.22e-15 + CPU time for cycle= 1896 11.24 sec, wall time 1.81 sec +diis-norm(errvec)=1.60624e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 1897 E= -54.4011622402521 delta_E= 0 |g|= 2.28e-14 |ddm|= 2.11e-15 + CPU time for cycle= 1897 11.25 sec, wall time 2.71 sec +diis-norm(errvec)=2.12985e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.54329377027848 +cycle= 1898 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 1.68e-14 |ddm|= 5.55e-15 + CPU time for cycle= 1898 11.56 sec, wall time 1.89 sec +diis-norm(errvec)=2.12441e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278478 +cycle= 1899 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 1.48e-14 |ddm|= 3.33e-15 + CPU time for cycle= 1899 11.49 sec, wall time 1.98 sec +diis-norm(errvec)=1.04529e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.54329377027848 +cycle= 1900 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 1.24e-14 |ddm|= 1.33e-15 + CPU time for cycle= 1900 11.18 sec, wall time 1.81 sec +diis-norm(errvec)=2.40755e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053057 Ecoul = 19.543293770278467 +cycle= 1901 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 2.48e-14 |ddm|= 3.77e-15 + CPU time for cycle= 1901 11.10 sec, wall time 1.90 sec +diis-norm(errvec)=2.29009e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.543293770278485 +cycle= 1902 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 1.64e-14 |ddm|= 6.33e-15 + CPU time for cycle= 1902 11.09 sec, wall time 1.80 sec +diis-norm(errvec)=2.30067e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053056 Ecoul = 19.54329377027847 +cycle= 1903 E= -54.4011622402521 delta_E= 2.84e-14 |g|= 2.33e-14 |ddm|= 3.33e-15 + CPU time for cycle= 1903 11.24 sec, wall time 2.81 sec +diis-norm(errvec)=2.76241e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.543293770278485 +cycle= 1904 E= -54.4011622402521 delta_E= -2.84e-14 |g|= 1.91e-14 |ddm|= 3.55e-15 + CPU time for cycle= 1904 10.72 sec, wall time 1.78 sec +diis-norm(errvec)=2.55781e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053057 Ecoul = 19.54329377027847 +cycle= 1905 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 1.29e-14 |ddm|= 3.33e-15 + CPU time for cycle= 1905 10.55 sec, wall time 1.80 sec +diis-norm(errvec)=1.81598e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278495 +cycle= 1906 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 1.27e-14 |ddm|= 4.11e-15 + CPU time for cycle= 1906 11.38 sec, wall time 1.90 sec +diis-norm(errvec)=1.36633e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.543293770278485 +cycle= 1907 E= -54.4011622402521 delta_E= 0 |g|= 1.27e-14 |ddm|= 4.22e-15 + CPU time for cycle= 1907 10.95 sec, wall time 2.04 sec +diis-norm(errvec)=1.77433e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920494 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.54329377027849 +cycle= 1908 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 1.53e-14 |ddm|= 2.89e-15 + CPU time for cycle= 1908 11.40 sec, wall time 1.88 sec +diis-norm(errvec)=2.45234e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041095 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041095 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.54329377027848 +cycle= 1909 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 1.11e-14 |ddm|= 7.99e-15 + CPU time for cycle= 1909 10.73 sec, wall time 1.80 sec +diis-norm(errvec)=2.15914e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041095 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041095 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053057 Ecoul = 19.543293770278474 +cycle= 1910 E= -54.4011622402521 delta_E= 2.13e-14 |g|= 1.22e-14 |ddm|= 7.11e-15 + CPU time for cycle= 1910 10.86 sec, wall time 1.80 sec +diis-norm(errvec)=2.07031e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278478 +cycle= 1911 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 1.83e-14 |ddm|= 4.22e-15 + CPU time for cycle= 1911 11.23 sec, wall time 1.91 sec +diis-norm(errvec)=2.1746e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278492 +cycle= 1912 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 2.11e-14 |ddm|= 9.33e-15 + CPU time for cycle= 1912 10.79 sec, wall time 1.78 sec +diis-norm(errvec)=3.60488e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278492 +cycle= 1913 E= -54.4011622402521 delta_E= 0 |g|= 1.96e-14 |ddm|= 9.55e-15 + CPU time for cycle= 1913 11.30 sec, wall time 1.90 sec +diis-norm(errvec)=3.19316e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.54329377027848 +cycle= 1914 E= -54.4011622402521 delta_E= 0 |g|= 9.98e-15 |ddm|= 3.11e-15 + CPU time for cycle= 1914 11.19 sec, wall time 2.43 sec +diis-norm(errvec)=1.52107e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053057 Ecoul = 19.543293770278467 +cycle= 1915 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 1.36e-14 |ddm|= 6.66e-15 + CPU time for cycle= 1915 11.26 sec, wall time 1.87 sec +diis-norm(errvec)=3.27149e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.54329377027849 +cycle= 1916 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 1.22e-14 |ddm|= 3.33e-15 + CPU time for cycle= 1916 11.51 sec, wall time 1.91 sec +diis-norm(errvec)=1.76597e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053057 Ecoul = 19.543293770278478 +cycle= 1917 E= -54.4011622402521 delta_E= 2.13e-14 |g|= 1.28e-14 |ddm|= 7.11e-15 + CPU time for cycle= 1917 11.38 sec, wall time 1.90 sec +diis-norm(errvec)=2.05788e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053063 Ecoul = 19.54329377027849 +cycle= 1918 E= -54.4011622402521 delta_E= -4.97e-14 |g|= 2.21e-14 |ddm|= 5.11e-15 + CPU time for cycle= 1918 11.58 sec, wall time 1.90 sec +diis-norm(errvec)=2.20988e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053057 Ecoul = 19.543293770278478 +cycle= 1919 E= -54.4011622402521 delta_E= 4.97e-14 |g|= 1.96e-14 |ddm|= 8.44e-15 + CPU time for cycle= 1919 11.57 sec, wall time 2.72 sec +diis-norm(errvec)=2.919e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053057 Ecoul = 19.543293770278474 +cycle= 1920 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 2.27e-14 |ddm|= 3.55e-15 + CPU time for cycle= 1920 10.89 sec, wall time 1.78 sec +diis-norm(errvec)=1.9312e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.543293770278478 +cycle= 1921 E= -54.4011622402521 delta_E= -2.13e-14 |g|= 2.38e-14 |ddm|= 4.66e-15 + CPU time for cycle= 1921 11.32 sec, wall time 1.91 sec +diis-norm(errvec)=2.31065e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278478 +cycle= 1922 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 1.01e-14 |ddm|= 4e-15 + CPU time for cycle= 1922 11.07 sec, wall time 1.80 sec +diis-norm(errvec)=2.44213e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.543293770278485 +cycle= 1923 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 1.78e-14 |ddm|= 5.77e-15 + CPU time for cycle= 1923 10.90 sec, wall time 1.80 sec +diis-norm(errvec)=2.5259e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053063 Ecoul = 19.543293770278495 +cycle= 1924 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 1.91e-14 |ddm|= 5.11e-15 + CPU time for cycle= 1924 11.29 sec, wall time 1.90 sec +diis-norm(errvec)=4.21813e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.54329377027848 +cycle= 1925 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 2.82e-14 |ddm|= 4e-15 + CPU time for cycle= 1925 11.30 sec, wall time 1.90 sec +diis-norm(errvec)=4.70023e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.57074123323999 LUMO (Ag) = 0.120646372041095 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041095 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 1926 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 1.27e-14 |ddm|= 3.11e-15 + CPU time for cycle= 1926 11.33 sec, wall time 2.92 sec +diis-norm(errvec)=2.93376e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278478 +cycle= 1927 E= -54.4011622402521 delta_E= 0 |g|= 1.96e-14 |ddm|= 6.44e-15 + CPU time for cycle= 1927 10.94 sec, wall time 1.77 sec +diis-norm(errvec)=2.0773e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278474 +cycle= 1928 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 1.47e-14 |ddm|= 7.11e-15 + CPU time for cycle= 1928 11.16 sec, wall time 1.90 sec +diis-norm(errvec)=1.87005e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094153 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053063 Ecoul = 19.543293770278503 +cycle= 1929 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 1.86e-14 |ddm|= 6.66e-15 + CPU time for cycle= 1929 11.10 sec, wall time 1.81 sec +diis-norm(errvec)=2.99236e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278474 +cycle= 1930 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 9.27e-15 |ddm|= 6.22e-15 + CPU time for cycle= 1930 11.10 sec, wall time 1.89 sec +diis-norm(errvec)=2.18426e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 1931 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 8.75e-15 |ddm|= 1.33e-15 + CPU time for cycle= 1931 11.69 sec, wall time 1.91 sec +diis-norm(errvec)=7.87233e-15 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.54329377027848 +cycle= 1932 E= -54.4011622402521 delta_E= -2.84e-14 |g|= 1.41e-14 |ddm|= 1.05e-14 + CPU time for cycle= 1932 11.36 sec, wall time 1.89 sec +diis-norm(errvec)=2.92606e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.54329377027848 +cycle= 1933 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 1.65e-14 |ddm|= 9.33e-15 + CPU time for cycle= 1933 11.02 sec, wall time 1.81 sec +diis-norm(errvec)=1.99277e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053057 Ecoul = 19.543293770278474 +cycle= 1934 E= -54.4011622402521 delta_E= 2.13e-14 |g|= 1.58e-14 |ddm|= 7.55e-15 + CPU time for cycle= 1934 11.44 sec, wall time 1.98 sec +diis-norm(errvec)=1.76092e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278495 +cycle= 1935 E= -54.4011622402521 delta_E= -2.13e-14 |g|= 1.91e-14 |ddm|= 9.99e-15 + CPU time for cycle= 1935 11.57 sec, wall time 3.04 sec +diis-norm(errvec)=2.23585e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053057 Ecoul = 19.543293770278474 +cycle= 1936 E= -54.4011622402521 delta_E= 2.13e-14 |g|= 2.1e-14 |ddm|= 9.1e-15 + CPU time for cycle= 1936 11.37 sec, wall time 1.87 sec +diis-norm(errvec)=9.60907e-15 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053057 Ecoul = 19.543293770278474 +cycle= 1937 E= -54.4011622402521 delta_E= 0 |g|= 2.95e-14 |ddm|= 1.72e-15 + CPU time for cycle= 1937 11.64 sec, wall time 1.91 sec +diis-norm(errvec)=2.47326e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.543293770278474 +cycle= 1938 E= -54.4011622402521 delta_E= -2.84e-14 |g|= 1.26e-14 |ddm|= 2.22e-15 + CPU time for cycle= 1938 11.42 sec, wall time 1.90 sec +diis-norm(errvec)=2.85202e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094153 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278474 +cycle= 1939 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 1.25e-14 |ddm|= 5.77e-15 + CPU time for cycle= 1939 11.44 sec, wall time 1.90 sec +diis-norm(errvec)=3.3828e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278492 +cycle= 1940 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 1.67e-14 |ddm|= 5.11e-15 + CPU time for cycle= 1940 11.31 sec, wall time 1.89 sec +diis-norm(errvec)=3.89794e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.54329377027848 +cycle= 1941 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 1.72e-14 |ddm|= 3.77e-15 + CPU time for cycle= 1941 11.33 sec, wall time 3.13 sec +diis-norm(errvec)=2.95938e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 1942 E= -54.4011622402521 delta_E= 2.84e-14 |g|= 1.28e-14 |ddm|= 5.77e-15 + CPU time for cycle= 1942 11.48 sec, wall time 1.88 sec +diis-norm(errvec)=1.93932e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278478 +cycle= 1943 E= -54.4011622402521 delta_E= 0 |g|= 2e-14 |ddm|= 5.11e-15 + CPU time for cycle= 1943 11.63 sec, wall time 1.99 sec +diis-norm(errvec)=2.51892e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278495 +cycle= 1944 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 1.26e-14 |ddm|= 4.22e-15 + CPU time for cycle= 1944 11.20 sec, wall time 1.81 sec +diis-norm(errvec)=2.59624e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.54329377027849 +cycle= 1945 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 1.49e-14 |ddm|= 2.66e-15 + CPU time for cycle= 1945 10.74 sec, wall time 1.80 sec +diis-norm(errvec)=2.01582e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.57074123323999 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.543293770278474 +cycle= 1946 E= -54.4011622402521 delta_E= 0 |g|= 1.73e-14 |ddm|= 9.99e-15 + CPU time for cycle= 1946 11.23 sec, wall time 2.53 sec +diis-norm(errvec)=1.68149e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278478 +cycle= 1947 E= -54.4011622402521 delta_E= 2.13e-14 |g|= 2.96e-14 |ddm|= 6.77e-15 + CPU time for cycle= 1947 10.92 sec, wall time 1.86 sec +diis-norm(errvec)=5.01655e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.54329377027848 +cycle= 1948 E= -54.4011622402521 delta_E= -2.84e-14 |g|= 9.26e-15 |ddm|= 3.77e-15 + CPU time for cycle= 1948 11.01 sec, wall time 1.81 sec +diis-norm(errvec)=2.50469e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 1949 E= -54.4011622402521 delta_E= 2.84e-14 |g|= 1.98e-14 |ddm|= 8.55e-15 + CPU time for cycle= 1949 11.09 sec, wall time 1.81 sec +diis-norm(errvec)=3.52193e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027847 +cycle= 1950 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 1.85e-14 |ddm|= 1.15e-14 + CPU time for cycle= 1950 11.28 sec, wall time 2.51 sec +diis-norm(errvec)=4.17633e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053057 Ecoul = 19.54329377027847 +cycle= 1951 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 1.48e-14 |ddm|= 4.44e-15 + CPU time for cycle= 1951 10.63 sec, wall time 1.78 sec +diis-norm(errvec)=2.07578e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053057 Ecoul = 19.54329377027847 +cycle= 1952 E= -54.4011622402521 delta_E= 0 |g|= 1.78e-14 |ddm|= 6.22e-15 + CPU time for cycle= 1952 10.84 sec, wall time 1.79 sec +diis-norm(errvec)=2.58241e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.54329377027849 +cycle= 1953 E= -54.4011622402521 delta_E= -2.13e-14 |g|= 1.44e-14 |ddm|= 8.88e-15 + CPU time for cycle= 1953 11.16 sec, wall time 1.81 sec +diis-norm(errvec)=2.13349e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278478 +cycle= 1954 E= -54.4011622402521 delta_E= 2.13e-14 |g|= 1.61e-14 |ddm|= 5.33e-15 + CPU time for cycle= 1954 10.98 sec, wall time 2.31 sec +diis-norm(errvec)=2.58884e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239992 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278492 +cycle= 1955 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 1.19e-14 |ddm|= 6.22e-15 + CPU time for cycle= 1955 10.83 sec, wall time 1.79 sec +diis-norm(errvec)=3.64585e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239992 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278492 +cycle= 1956 E= -54.4011622402521 delta_E= 0 |g|= 8.05e-15 |ddm|= 4.44e-15 + CPU time for cycle= 1956 11.27 sec, wall time 2.02 sec +diis-norm(errvec)=2.82177e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278478 +cycle= 1957 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 1.66e-14 |ddm|= 4.33e-15 + CPU time for cycle= 1957 11.13 sec, wall time 2.25 sec +diis-norm(errvec)=1.64556e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.543293770278485 +cycle= 1958 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 1.61e-14 |ddm|= 1.15e-14 + CPU time for cycle= 1958 10.91 sec, wall time 1.73 sec +diis-norm(errvec)=1.93753e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.54329377027849 +cycle= 1959 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 1.38e-14 |ddm|= 7.55e-15 + CPU time for cycle= 1959 10.85 sec, wall time 1.80 sec +diis-norm(errvec)=2.24126e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 1960 E= -54.4011622402521 delta_E= 2.13e-14 |g|= 1.35e-14 |ddm|= 2.66e-15 + CPU time for cycle= 1960 11.52 sec, wall time 2.13 sec +diis-norm(errvec)=1.92561e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053056 Ecoul = 19.54329377027846 +cycle= 1961 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 1.36e-14 |ddm|= 3.33e-15 + CPU time for cycle= 1961 11.40 sec, wall time 2.11 sec +diis-norm(errvec)=1.78576e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053056 Ecoul = 19.54329377027847 +cycle= 1962 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 2.51e-14 |ddm|= 7.99e-15 + CPU time for cycle= 1962 11.30 sec, wall time 1.86 sec +diis-norm(errvec)=3.79624e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027849 +cycle= 1963 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 1.52e-14 |ddm|= 7.99e-15 + CPU time for cycle= 1963 11.57 sec, wall time 2.04 sec +diis-norm(errvec)=1.5859e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.54329377027849 +cycle= 1964 E= -54.4011622402521 delta_E= -2.84e-14 |g|= 1.27e-14 |ddm|= 1.11e-14 + CPU time for cycle= 1964 11.37 sec, wall time 1.88 sec +diis-norm(errvec)=2.14584e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.543293770278495 +cycle= 1965 E= -54.4011622402521 delta_E= 2.13e-14 |g|= 1.08e-14 |ddm|= 4.88e-15 + CPU time for cycle= 1965 11.56 sec, wall time 2.11 sec +diis-norm(errvec)=2.04513e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278485 +cycle= 1966 E= -54.4011622402521 delta_E= -2.84e-14 |g|= 1.58e-14 |ddm|= 5.11e-15 + CPU time for cycle= 1966 11.00 sec, wall time 1.78 sec +diis-norm(errvec)=3.07293e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278495 +cycle= 1967 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 1.19e-14 |ddm|= 2.22e-15 + CPU time for cycle= 1967 11.52 sec, wall time 2.12 sec +diis-norm(errvec)=2.90086e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 1968 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 1.81e-14 |ddm|= 2.22e-15 + CPU time for cycle= 1968 11.01 sec, wall time 1.87 sec +diis-norm(errvec)=3.11403e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278495 +cycle= 1969 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 1.41e-14 |ddm|= 2.66e-15 + CPU time for cycle= 1969 11.69 sec, wall time 2.13 sec +diis-norm(errvec)=3.21925e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041091 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041091 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.54329377027849 +cycle= 1970 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 9.8e-15 |ddm|= 5.33e-15 + CPU time for cycle= 1970 10.77 sec, wall time 1.78 sec +diis-norm(errvec)=1.49762e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.57074123323999 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053064 Ecoul = 19.5432937702785 +cycle= 1971 E= -54.4011622402521 delta_E= -2.13e-14 |g|= 2.83e-14 |ddm|= 2.22e-15 + CPU time for cycle= 1971 11.65 sec, wall time 2.01 sec +diis-norm(errvec)=4.81206e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.57074123323999 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053057 Ecoul = 19.54329377027847 +cycle= 1972 E= -54.4011622402521 delta_E= 4.26e-14 |g|= 2.52e-14 |ddm|= 1.87e-14 + CPU time for cycle= 1972 11.18 sec, wall time 1.88 sec +diis-norm(errvec)=3.8587e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.57074123323999 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053057 Ecoul = 19.543293770278474 +cycle= 1973 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 1.81e-14 |ddm|= 6.88e-15 + CPU time for cycle= 1973 10.93 sec, wall time 1.83 sec +diis-norm(errvec)=2.65342e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278495 +cycle= 1974 E= -54.4011622402521 delta_E= -2.13e-14 |g|= 1.09e-14 |ddm|= 5.55e-15 + CPU time for cycle= 1974 11.20 sec, wall time 1.89 sec +diis-norm(errvec)=1.11178e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.54329377027849 +cycle= 1975 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 8.68e-15 |ddm|= 3e-15 + CPU time for cycle= 1975 11.20 sec, wall time 1.90 sec +diis-norm(errvec)=1.14976e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.5432937702785 +cycle= 1976 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 2.36e-14 |ddm|= 1.64e-14 + CPU time for cycle= 1976 11.14 sec, wall time 1.89 sec +diis-norm(errvec)=3.47866e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.54329377027848 +cycle= 1977 E= -54.4011622402521 delta_E= 0 |g|= 2.53e-14 |ddm|= 1.38e-14 + CPU time for cycle= 1977 11.39 sec, wall time 1.89 sec +diis-norm(errvec)=3.07842e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053063 Ecoul = 19.543293770278495 +cycle= 1978 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 2.32e-14 |ddm|= 2.66e-15 + CPU time for cycle= 1978 11.34 sec, wall time 1.93 sec +diis-norm(errvec)=3.14151e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.54329377027849 +cycle= 1979 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 1.72e-14 |ddm|= 1.09e-14 + CPU time for cycle= 1979 11.60 sec, wall time 2.01 sec +diis-norm(errvec)=2.0459e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278474 +cycle= 1980 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 1.18e-14 |ddm|= 7.55e-15 + CPU time for cycle= 1980 11.42 sec, wall time 1.99 sec +diis-norm(errvec)=1.8645e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278474 +cycle= 1981 E= -54.4011622402521 delta_E= 0 |g|= 1.49e-14 |ddm|= 6.77e-15 + CPU time for cycle= 1981 11.61 sec, wall time 1.93 sec +diis-norm(errvec)=2.25092e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.54329377027848 +cycle= 1982 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 9.91e-15 |ddm|= 7.33e-15 + CPU time for cycle= 1982 11.16 sec, wall time 1.90 sec +diis-norm(errvec)=1.71603e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278485 +cycle= 1983 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 1.64e-14 |ddm|= 6.66e-15 + CPU time for cycle= 1983 11.46 sec, wall time 1.86 sec +diis-norm(errvec)=2.35125e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239992 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053063 Ecoul = 19.543293770278495 +cycle= 1984 E= -54.4011622402521 delta_E= -2.84e-14 |g|= 1.77e-14 |ddm|= 1.12e-14 + CPU time for cycle= 1984 11.45 sec, wall time 1.91 sec +diis-norm(errvec)=3.20352e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.54329377027849 +cycle= 1985 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 2.02e-14 |ddm|= 9.99e-15 + CPU time for cycle= 1985 11.45 sec, wall time 1.94 sec +diis-norm(errvec)=2.55414e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.54329377027848 +cycle= 1986 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 1.02e-14 |ddm|= 2.89e-15 + CPU time for cycle= 1986 11.31 sec, wall time 1.86 sec +diis-norm(errvec)=2.29072e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.54329377027848 +cycle= 1987 E= -54.4011622402521 delta_E= 0 |g|= 8.58e-15 |ddm|= 6.22e-15 + CPU time for cycle= 1987 11.28 sec, wall time 1.91 sec +diis-norm(errvec)=1.06212e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239992 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.54329377027849 +cycle= 1988 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 1.87e-14 |ddm|= 5.77e-15 + CPU time for cycle= 1988 11.19 sec, wall time 1.89 sec +diis-norm(errvec)=3.89321e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278492 +cycle= 1989 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 1.68e-14 |ddm|= 6.55e-15 + CPU time for cycle= 1989 11.39 sec, wall time 1.91 sec +diis-norm(errvec)=2.27376e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.14062899492049 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.54329377027849 +cycle= 1990 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 1.52e-14 |ddm|= 5.33e-15 + CPU time for cycle= 1990 11.54 sec, wall time 1.93 sec +diis-norm(errvec)=2.42897e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 1991 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 1.16e-14 |ddm|= 3.89e-15 + CPU time for cycle= 1991 11.57 sec, wall time 1.86 sec +diis-norm(errvec)=2.27956e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 1992 E= -54.4011622402521 delta_E= 0 |g|= 1.26e-14 |ddm|= 7.99e-15 + CPU time for cycle= 1992 11.52 sec, wall time 2.00 sec +diis-norm(errvec)=2.27323e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053057 Ecoul = 19.54329377027848 +cycle= 1993 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 2.16e-14 |ddm|= 6.22e-15 + CPU time for cycle= 1993 11.60 sec, wall time 1.91 sec +diis-norm(errvec)=3.94354e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053057 Ecoul = 19.543293770278463 +cycle= 1994 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 2.55e-14 |ddm|= 1.71e-14 + CPU time for cycle= 1994 11.40 sec, wall time 1.90 sec +diis-norm(errvec)=3.6171e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278478 +cycle= 1995 E= -54.4011622402521 delta_E= 0 |g|= 1.34e-14 |ddm|= 9.77e-15 + CPU time for cycle= 1995 11.51 sec, wall time 1.90 sec +diis-norm(errvec)=1.9719e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278485 +cycle= 1996 E= -54.4011622402521 delta_E= -2.84e-14 |g|= 2.64e-14 |ddm|= 5.77e-15 + CPU time for cycle= 1996 11.45 sec, wall time 1.91 sec +diis-norm(errvec)=2.5034e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.54329377027849 +cycle= 1997 E= -54.4011622402521 delta_E= 2.13e-14 |g|= 1.84e-14 |ddm|= 9.34e-16 + CPU time for cycle= 1997 11.47 sec, wall time 1.97 sec +diis-norm(errvec)=2.30857e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.543293770278492 +cycle= 1998 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 1.69e-14 |ddm|= 3.11e-15 + CPU time for cycle= 1998 11.43 sec, wall time 1.93 sec +diis-norm(errvec)=1.79511e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053056 Ecoul = 19.54329377027847 +cycle= 1999 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 2.16e-14 |ddm|= 3.11e-15 + CPU time for cycle= 1999 11.50 sec, wall time 1.89 sec +diis-norm(errvec)=2.61328e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053057 Ecoul = 19.54329377027847 +cycle= 2000 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 1e-14 |ddm|= 7.99e-15 + CPU time for cycle= 2000 11.36 sec, wall time 1.90 sec +diis-norm(errvec)=7.87639e-15 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239992 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278495 +cycle= 2001 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 1.91e-14 |ddm|= 1.05e-14 + CPU time for cycle= 2001 11.37 sec, wall time 2.01 sec +diis-norm(errvec)=3.0055e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278478 +cycle= 2002 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 2.78e-14 |ddm|= 7.11e-15 + CPU time for cycle= 2002 11.63 sec, wall time 2.04 sec +diis-norm(errvec)=2.99133e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.543293770278495 +cycle= 2003 E= -54.4011622402521 delta_E= 0 |g|= 1.69e-14 |ddm|= 7.11e-15 + CPU time for cycle= 2003 11.69 sec, wall time 1.87 sec +diis-norm(errvec)=2.79271e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.543293770278492 +cycle= 2004 E= -54.4011622402521 delta_E= 0 |g|= 2.19e-14 |ddm|= 4.66e-15 + CPU time for cycle= 2004 11.51 sec, wall time 1.93 sec +diis-norm(errvec)=2.22039e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053057 Ecoul = 19.543293770278467 +cycle= 2005 E= -54.4011622402521 delta_E= 0 |g|= 1.75e-14 |ddm|= 3.79e-15 + CPU time for cycle= 2005 11.42 sec, wall time 1.88 sec +diis-norm(errvec)=2.47597e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.54329377027849 +cycle= 2006 E= -54.4011622402521 delta_E= -2.13e-14 |g|= 1.64e-14 |ddm|= 3.11e-15 + CPU time for cycle= 2006 11.42 sec, wall time 1.97 sec +diis-norm(errvec)=2.11416e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 2007 E= -54.4011622402521 delta_E= 2.13e-14 |g|= 1.47e-14 |ddm|= 1.78e-15 + CPU time for cycle= 2007 11.12 sec, wall time 1.89 sec +diis-norm(errvec)=2.45768e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.54329377027849 +cycle= 2008 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 1.39e-14 |ddm|= 6.11e-15 + CPU time for cycle= 2008 10.99 sec, wall time 1.80 sec +diis-norm(errvec)=2.62943e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.54329377027849 +cycle= 2009 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 1.49e-14 |ddm|= 2.89e-15 + CPU time for cycle= 2009 11.62 sec, wall time 2.08 sec +diis-norm(errvec)=2.55161e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.54329377027849 +cycle= 2010 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 1.92e-14 |ddm|= 3.77e-15 + CPU time for cycle= 2010 11.43 sec, wall time 1.89 sec +diis-norm(errvec)=2.4778e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053064 Ecoul = 19.54329377027851 +cycle= 2011 E= -54.4011622402521 delta_E= -2.13e-14 |g|= 2.25e-14 |ddm|= 4.26e-15 + CPU time for cycle= 2011 11.59 sec, wall time 2.13 sec +diis-norm(errvec)=2.61223e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278495 +cycle= 2012 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 1.12e-14 |ddm|= 8.22e-15 + CPU time for cycle= 2012 11.56 sec, wall time 2.19 sec +diis-norm(errvec)=1.75055e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278485 +cycle= 2013 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 1.04e-14 |ddm|= 5.33e-15 + CPU time for cycle= 2013 11.67 sec, wall time 2.02 sec +diis-norm(errvec)=1.81673e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420089 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 2014 E= -54.4011622402521 delta_E= 0 |g|= 1.74e-14 |ddm|= 1.51e-14 + CPU time for cycle= 2014 11.60 sec, wall time 1.91 sec +diis-norm(errvec)=2.04881e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.54329377027848 +cycle= 2015 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 9.55e-15 |ddm|= 7.11e-15 + CPU time for cycle= 2015 11.65 sec, wall time 1.98 sec +diis-norm(errvec)=1.39451e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420089 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053057 Ecoul = 19.54329377027847 +cycle= 2016 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 1.35e-14 |ddm|= 6.66e-15 + CPU time for cycle= 2016 11.60 sec, wall time 1.90 sec +diis-norm(errvec)=2.8309e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.54329377027848 +cycle= 2017 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 2.49e-14 |ddm|= 8.22e-15 + CPU time for cycle= 2017 11.56 sec, wall time 1.91 sec +diis-norm(errvec)=1.97492e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053056 Ecoul = 19.543293770278478 +cycle= 2018 E= -54.4011622402521 delta_E= 4.26e-14 |g|= 1.09e-14 |ddm|= 5.77e-15 + CPU time for cycle= 2018 11.52 sec, wall time 2.00 sec +diis-norm(errvec)=1.74945e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420089 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278478 +cycle= 2019 E= -54.4011622402521 delta_E= -2.84e-14 |g|= 1.47e-14 |ddm|= 4.88e-15 + CPU time for cycle= 2019 11.38 sec, wall time 2.11 sec +diis-norm(errvec)=2.35205e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278474 +cycle= 2020 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 2.92e-14 |ddm|= 5.77e-15 + CPU time for cycle= 2020 11.53 sec, wall time 1.86 sec +diis-norm(errvec)=3.86392e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.543293770278485 +cycle= 2021 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 1.84e-14 |ddm|= 2.04e-14 + CPU time for cycle= 2021 11.53 sec, wall time 1.91 sec +diis-norm(errvec)=2.54373e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053056 Ecoul = 19.54329377027847 +cycle= 2022 E= -54.4011622402521 delta_E= 2.84e-14 |g|= 4.32e-14 |ddm|= 3.11e-15 + CPU time for cycle= 2022 11.46 sec, wall time 2.54 sec +diis-norm(errvec)=4.43357e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239992 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.54329377027848 +cycle= 2023 E= -54.4011622402521 delta_E= -2.84e-14 |g|= 2e-14 |ddm|= 3.55e-15 + CPU time for cycle= 2023 11.59 sec, wall time 1.98 sec +diis-norm(errvec)=2.26621e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.543293770278485 +cycle= 2024 E= -54.4011622402521 delta_E= 0 |g|= 2.12e-14 |ddm|= 5.11e-15 + CPU time for cycle= 2024 11.26 sec, wall time 1.90 sec +diis-norm(errvec)=3.44283e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.54329377027849 +cycle= 2025 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 1.08e-14 |ddm|= 1.05e-14 + CPU time for cycle= 2025 11.48 sec, wall time 1.98 sec +diis-norm(errvec)=1.85084e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278492 +cycle= 2026 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 1.66e-14 |ddm|= 4e-15 + CPU time for cycle= 2026 11.49 sec, wall time 1.90 sec +diis-norm(errvec)=2.24902e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053056 Ecoul = 19.543293770278474 +cycle= 2027 E= -54.4011622402521 delta_E= 3.55e-14 |g|= 1.62e-14 |ddm|= 9.16e-16 + CPU time for cycle= 2027 11.51 sec, wall time 2.13 sec +diis-norm(errvec)=1.7416e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.54329377027848 +cycle= 2028 E= -54.4011622402521 delta_E= -3.55e-14 |g|= 2.1e-14 |ddm|= 4.66e-15 + CPU time for cycle= 2028 11.40 sec, wall time 1.86 sec +diis-norm(errvec)=2.44394e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278478 +cycle= 2029 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 1.59e-14 |ddm|= 8.55e-15 + CPU time for cycle= 2029 11.65 sec, wall time 2.13 sec +diis-norm(errvec)=1.83261e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094148 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278492 +cycle= 2030 E= -54.4011622402521 delta_E= 4.26e-14 |g|= 1.49e-14 |ddm|= 4.22e-15 + CPU time for cycle= 2030 11.12 sec, wall time 1.79 sec +diis-norm(errvec)=2.13752e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278478 +cycle= 2031 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 2.28e-14 |ddm|= 2.66e-15 + CPU time for cycle= 2031 11.55 sec, wall time 2.21 sec +diis-norm(errvec)=3.52616e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.543293770278485 +cycle= 2032 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 1.03e-14 |ddm|= 2e-15 + CPU time for cycle= 2032 11.52 sec, wall time 1.89 sec +diis-norm(errvec)=1.97552e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278492 +cycle= 2033 E= -54.4011622402521 delta_E= 0 |g|= 1.07e-14 |ddm|= 4e-15 + CPU time for cycle= 2033 11.59 sec, wall time 2.12 sec +diis-norm(errvec)=2.09149e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.14062899492049 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053064 Ecoul = 19.5432937702785 +cycle= 2034 E= -54.4011622402521 delta_E= -2.84e-14 |g|= 2.67e-14 |ddm|= 5.33e-15 + CPU time for cycle= 2034 11.67 sec, wall time 1.97 sec +diis-norm(errvec)=3.41743e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.54329377027849 +cycle= 2035 E= -54.4011622402521 delta_E= 2.13e-14 |g|= 1.28e-14 |ddm|= 2.44e-15 + CPU time for cycle= 2035 11.59 sec, wall time 1.94 sec +diis-norm(errvec)=1.87329e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420089 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.54329377027849 +cycle= 2036 E= -54.4011622402521 delta_E= 0 |g|= 1.14e-14 |ddm|= 6.88e-15 + CPU time for cycle= 2036 11.49 sec, wall time 1.89 sec +diis-norm(errvec)=1.55847e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278492 +cycle= 2037 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 1.04e-14 |ddm|= 5e-15 + CPU time for cycle= 2037 11.42 sec, wall time 1.91 sec +diis-norm(errvec)=2.14579e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.54329377027847 +cycle= 2038 E= -54.4011622402521 delta_E= -2.84e-14 |g|= 2.14e-14 |ddm|= 5.77e-15 + CPU time for cycle= 2038 11.41 sec, wall time 1.89 sec +diis-norm(errvec)=2.43987e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.54329377027848 +cycle= 2039 E= -54.4011622402521 delta_E= 2.84e-14 |g|= 2.09e-14 |ddm|= 3.33e-15 + CPU time for cycle= 2039 11.38 sec, wall time 1.90 sec +diis-norm(errvec)=2.79733e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.54329377027848 +cycle= 2040 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 2.79e-14 |ddm|= 2.66e-15 + CPU time for cycle= 2040 11.47 sec, wall time 1.91 sec +diis-norm(errvec)=3.73214e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278478 +cycle= 2041 E= -54.4011622402521 delta_E= 2.84e-14 |g|= 2.22e-14 |ddm|= 7.11e-15 + CPU time for cycle= 2041 11.12 sec, wall time 1.86 sec +diis-norm(errvec)=2.66885e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053056 Ecoul = 19.54329377027846 +cycle= 2042 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 1.5e-14 |ddm|= 6.66e-15 + CPU time for cycle= 2042 11.34 sec, wall time 1.91 sec +diis-norm(errvec)=3.78127e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027849 +cycle= 2043 E= -54.4011622402521 delta_E= 0 |g|= 1.69e-14 |ddm|= 7.11e-15 + CPU time for cycle= 2043 11.74 sec, wall time 2.32 sec +diis-norm(errvec)=3.61899e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278492 +cycle= 2044 E= -54.4011622402521 delta_E= -2.13e-14 |g|= 1.23e-14 |ddm|= 2.22e-15 + CPU time for cycle= 2044 11.37 sec, wall time 1.88 sec +diis-norm(errvec)=3.70275e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 2045 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 1.46e-14 |ddm|= 9.99e-15 + CPU time for cycle= 2045 11.58 sec, wall time 2.21 sec +diis-norm(errvec)=3.64471e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278495 +cycle= 2046 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 1.16e-14 |ddm|= 3.33e-15 + CPU time for cycle= 2046 11.32 sec, wall time 1.88 sec +diis-norm(errvec)=1.44718e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278495 +cycle= 2047 E= -54.4011622402521 delta_E= 0 |g|= 1.6e-14 |ddm|= 2.24e-15 + CPU time for cycle= 2047 11.52 sec, wall time 1.90 sec +diis-norm(errvec)=2.29387e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053063 Ecoul = 19.54329377027849 +cycle= 2048 E= -54.4011622402521 delta_E= -2.13e-14 |g|= 1.65e-14 |ddm|= 6.22e-15 + CPU time for cycle= 2048 11.57 sec, wall time 2.53 sec +diis-norm(errvec)=2.72266e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.54329377027849 +cycle= 2049 E= -54.4011622402521 delta_E= 2.84e-14 |g|= 1.73e-14 |ddm|= 7.11e-15 + CPU time for cycle= 2049 11.48 sec, wall time 1.87 sec +diis-norm(errvec)=2.84174e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053056 Ecoul = 19.543293770278474 +cycle= 2050 E= -54.4011622402521 delta_E= 2.84e-14 |g|= 2.66e-14 |ddm|= 1.38e-14 + CPU time for cycle= 2050 11.18 sec, wall time 1.89 sec +diis-norm(errvec)=2.44379e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.54329377027848 +cycle= 2051 E= -54.4011622402521 delta_E= -3.55e-14 |g|= 1.1e-14 |ddm|= 4e-15 + CPU time for cycle= 2051 11.08 sec, wall time 1.82 sec +diis-norm(errvec)=1.71359e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.57074123323999 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278474 +cycle= 2052 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 1.49e-14 |ddm|= 6.22e-15 + CPU time for cycle= 2052 11.65 sec, wall time 2.73 sec +diis-norm(errvec)=1.73207e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053057 Ecoul = 19.543293770278478 +cycle= 2053 E= -54.4011622402521 delta_E= 2.13e-14 |g|= 1.46e-14 |ddm|= 6.11e-15 + CPU time for cycle= 2053 11.48 sec, wall time 1.94 sec +diis-norm(errvec)=2.33468e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053057 Ecoul = 19.543293770278474 +cycle= 2054 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 2.58e-14 |ddm|= 9.55e-15 + CPU time for cycle= 2054 11.64 sec, wall time 1.91 sec +diis-norm(errvec)=1.90673e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 2055 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 2.04e-14 |ddm|= 4.55e-15 + CPU time for cycle= 2055 11.49 sec, wall time 1.90 sec +diis-norm(errvec)=3.83509e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.5432937702785 +cycle= 2056 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 9.93e-15 |ddm|= 5.33e-15 + CPU time for cycle= 2056 11.66 sec, wall time 2.71 sec +diis-norm(errvec)=2.0396e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278485 +cycle= 2057 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 9.61e-15 |ddm|= 3.44e-15 + CPU time for cycle= 2057 11.54 sec, wall time 1.89 sec +diis-norm(errvec)=2.38581e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053064 Ecoul = 19.54329377027851 +cycle= 2058 E= -54.4011622402521 delta_E= -2.84e-14 |g|= 1.87e-14 |ddm|= 9.55e-15 + CPU time for cycle= 2058 11.24 sec, wall time 1.91 sec +diis-norm(errvec)=2.80725e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278485 +cycle= 2059 E= -54.4011622402521 delta_E= 2.84e-14 |g|= 2.38e-14 |ddm|= 6.11e-15 + CPU time for cycle= 2059 11.52 sec, wall time 2.50 sec +diis-norm(errvec)=3.51869e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.54329377027848 +cycle= 2060 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 1.36e-14 |ddm|= 1.09e-14 + CPU time for cycle= 2060 11.47 sec, wall time 1.90 sec +diis-norm(errvec)=2.53898e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278495 +cycle= 2061 E= -54.4011622402521 delta_E= 0 |g|= 1.68e-14 |ddm|= 3.77e-15 + CPU time for cycle= 2061 11.40 sec, wall time 1.90 sec +diis-norm(errvec)=2.33891e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.57074123323999 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.54329377027848 +cycle= 2062 E= -54.4011622402521 delta_E= 0 |g|= 2.2e-14 |ddm|= 5.77e-15 + CPU time for cycle= 2062 11.23 sec, wall time 1.82 sec +diis-norm(errvec)=1.48347e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053063 Ecoul = 19.543293770278492 +cycle= 2063 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 2.42e-14 |ddm|= 2.66e-15 + CPU time for cycle= 2063 11.48 sec, wall time 2.61 sec +diis-norm(errvec)=1.9715e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.57074123323999 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 2064 E= -54.4011622402521 delta_E= 2.84e-14 |g|= 2.73e-14 |ddm|= 3.89e-15 + CPU time for cycle= 2064 11.42 sec, wall time 1.88 sec +diis-norm(errvec)=2.16633e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027849 +cycle= 2065 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 1.91e-14 |ddm|= 2.22e-15 + CPU time for cycle= 2065 11.47 sec, wall time 1.91 sec +diis-norm(errvec)=2.04901e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.57074123323999 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.543293770278485 +cycle= 2066 E= -54.4011622402521 delta_E= -2.13e-14 |g|= 1.86e-14 |ddm|= 5.55e-15 + CPU time for cycle= 2066 10.79 sec, wall time 1.79 sec +diis-norm(errvec)=2.15139e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.57074123323999 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053056 Ecoul = 19.543293770278467 +cycle= 2067 E= -54.4011622402521 delta_E= 2.84e-14 |g|= 1.69e-14 |ddm|= 7.66e-15 + CPU time for cycle= 2067 11.46 sec, wall time 2.71 sec +diis-norm(errvec)=2.35057e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.54329377027849 +cycle= 2068 E= -54.4011622402521 delta_E= -2.13e-14 |g|= 1.39e-14 |ddm|= 1.47e-14 + CPU time for cycle= 2068 11.22 sec, wall time 1.88 sec +diis-norm(errvec)=2.63212e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278478 +cycle= 2069 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 1.22e-14 |ddm|= 6.66e-15 + CPU time for cycle= 2069 11.25 sec, wall time 1.81 sec +diis-norm(errvec)=2.26237e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.543293770278485 +cycle= 2070 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 7.88e-15 |ddm|= 6.11e-15 + CPU time for cycle= 2070 11.58 sec, wall time 1.99 sec +diis-norm(errvec)=2.019e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 2071 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 2e-14 |ddm|= 4.88e-15 + CPU time for cycle= 2071 11.56 sec, wall time 1.90 sec +diis-norm(errvec)=2.82472e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278485 +cycle= 2072 E= -54.4011622402521 delta_E= -2.84e-14 |g|= 2.17e-14 |ddm|= 2.89e-15 + CPU time for cycle= 2072 11.19 sec, wall time 2.91 sec +diis-norm(errvec)=2.7973e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027849 +cycle= 2073 E= -54.4011622402521 delta_E= 3.55e-14 |g|= 1.45e-14 |ddm|= 3e-15 + CPU time for cycle= 2073 11.28 sec, wall time 1.80 sec +diis-norm(errvec)=2.34684e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.54329377027849 +cycle= 2074 E= -54.4011622402521 delta_E= -2.84e-14 |g|= 2.12e-14 |ddm|= 7.55e-15 + CPU time for cycle= 2074 11.50 sec, wall time 1.92 sec +diis-norm(errvec)=2.90207e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278478 +cycle= 2075 E= -54.4011622402521 delta_E= 2.13e-14 |g|= 1.92e-14 |ddm|= 9.77e-15 + CPU time for cycle= 2075 11.21 sec, wall time 1.89 sec +diis-norm(errvec)=2.76667e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.57074123323999 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.54329377027849 +cycle= 2076 E= -54.4011622402521 delta_E= -2.13e-14 |g|= 2.72e-14 |ddm|= 6e-15 + CPU time for cycle= 2076 11.40 sec, wall time 1.90 sec +diis-norm(errvec)=3.20079e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.57074123323999 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053056 Ecoul = 19.543293770278467 +cycle= 2077 E= -54.4011622402521 delta_E= 3.55e-14 |g|= 2.2e-14 |ddm|= 1.04e-14 + CPU time for cycle= 2077 11.50 sec, wall time 2.72 sec +diis-norm(errvec)=2.74536e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 2078 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 1.36e-14 |ddm|= 1.22e-14 + CPU time for cycle= 2078 11.34 sec, wall time 1.87 sec +diis-norm(errvec)=1.28262e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278485 +cycle= 2079 E= -54.4011622402521 delta_E= -2.84e-14 |g|= 1.33e-14 |ddm|= 8.22e-15 + CPU time for cycle= 2079 11.55 sec, wall time 1.91 sec +diis-norm(errvec)=2.85198e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053057 Ecoul = 19.543293770278474 +cycle= 2080 E= -54.4011622402521 delta_E= 3.55e-14 |g|= 1.74e-14 |ddm|= 3.33e-15 + CPU time for cycle= 2080 11.53 sec, wall time 1.97 sec +diis-norm(errvec)=3.24073e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.57074123323999 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278474 +cycle= 2081 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 1.19e-14 |ddm|= 1.04e-14 + CPU time for cycle= 2081 11.61 sec, wall time 2.64 sec +diis-norm(errvec)=1.9893e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053057 Ecoul = 19.543293770278478 +cycle= 2082 E= -54.4011622402521 delta_E= 2.13e-14 |g|= 1.03e-14 |ddm|= 7.66e-15 + CPU time for cycle= 2082 11.33 sec, wall time 1.88 sec +diis-norm(errvec)=2.44278e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053056 Ecoul = 19.543293770278474 +cycle= 2083 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 2.4e-14 |ddm|= 5.33e-15 + CPU time for cycle= 2083 11.50 sec, wall time 1.91 sec +diis-norm(errvec)=3.96574e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.54329377027849 +cycle= 2084 E= -54.4011622402521 delta_E= -2.84e-14 |g|= 1.82e-14 |ddm|= 2.6e-15 + CPU time for cycle= 2084 11.49 sec, wall time 1.97 sec +diis-norm(errvec)=3.79789e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278485 +cycle= 2085 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 2.6e-14 |ddm|= 8.44e-15 + CPU time for cycle= 2085 11.63 sec, wall time 2.03 sec +diis-norm(errvec)=3.03635e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.543293770278478 +cycle= 2086 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 2.11e-14 |ddm|= 3.55e-15 + CPU time for cycle= 2086 11.59 sec, wall time 2.52 sec +diis-norm(errvec)=1.22793e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.543293770278474 +cycle= 2087 E= -54.4011622402521 delta_E= 7.11e-15 |g|= 7.83e-15 |ddm|= 4.44e-15 + CPU time for cycle= 2087 11.78 sec, wall time 2.15 sec +diis-norm(errvec)=1.66434e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920494 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.54329377027848 +cycle= 2088 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 1.39e-14 |ddm|= 3.11e-15 + CPU time for cycle= 2088 11.80 sec, wall time 2.12 sec +diis-norm(errvec)=2.02173e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278492 +cycle= 2089 E= -54.4011622402521 delta_E= 0 |g|= 7.86e-15 |ddm|= 1.2e-14 + CPU time for cycle= 2089 11.82 sec, wall time 2.23 sec +diis-norm(errvec)=1.85065e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278495 +cycle= 2090 E= -54.4011622402521 delta_E= 0 |g|= 1.46e-14 |ddm|= 3.55e-15 + CPU time for cycle= 2090 11.62 sec, wall time 2.17 sec +diis-norm(errvec)=1.20851e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053063 Ecoul = 19.543293770278495 +cycle= 2091 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 1.23e-14 |ddm|= 2e-15 + CPU time for cycle= 2091 11.77 sec, wall time 2.12 sec +diis-norm(errvec)=3.19121e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.57074123323999 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278495 +cycle= 2092 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 1.61e-14 |ddm|= 5.77e-15 + CPU time for cycle= 2092 11.72 sec, wall time 2.08 sec +diis-norm(errvec)=2.00285e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.57074123323999 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.543293770278485 +cycle= 2093 E= -54.4011622402521 delta_E= 0 |g|= 1.01e-14 |ddm|= 2.44e-15 + CPU time for cycle= 2093 11.65 sec, wall time 2.17 sec +diis-norm(errvec)=1.72808e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.57074123323999 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.54329377027848 +cycle= 2094 E= -54.4011622402521 delta_E= 0 |g|= 1.58e-14 |ddm|= 8.44e-15 + CPU time for cycle= 2094 11.63 sec, wall time 1.95 sec +diis-norm(errvec)=2.48613e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.57074123323999 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.54329377027848 +cycle= 2095 E= -54.4011622402521 delta_E= 0 |g|= 2.42e-14 |ddm|= 1.13e-14 + CPU time for cycle= 2095 10.72 sec, wall time 1.76 sec +diis-norm(errvec)=3.73132e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.57074123323999 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.54329377027848 +cycle= 2096 E= -54.4011622402521 delta_E= 0 |g|= 2.01e-14 |ddm|= 4.33e-15 + CPU time for cycle= 2096 10.60 sec, wall time 1.79 sec +diis-norm(errvec)=3.10826e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.57074123323999 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.54329377027848 +cycle= 2097 E= -54.4011622402521 delta_E= 0 |g|= 1.4e-14 |ddm|= 6.66e-15 + CPU time for cycle= 2097 11.00 sec, wall time 2.13 sec +diis-norm(errvec)=1.77332e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 2098 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 1.09e-14 |ddm|= 4.22e-15 + CPU time for cycle= 2098 10.74 sec, wall time 1.77 sec +diis-norm(errvec)=1.50595e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053063 Ecoul = 19.543293770278495 +cycle= 2099 E= -54.4011622402521 delta_E= -2.84e-14 |g|= 1.46e-14 |ddm|= 8.77e-15 + CPU time for cycle= 2099 11.41 sec, wall time 1.92 sec +diis-norm(errvec)=2.66714e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278485 +cycle= 2100 E= -54.4011622402521 delta_E= 0 |g|= 2.31e-14 |ddm|= 6.77e-15 + CPU time for cycle= 2100 11.41 sec, wall time 2.14 sec +diis-norm(errvec)=3.56261e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.543293770278485 +cycle= 2101 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 8.05e-15 |ddm|= 3.66e-15 + CPU time for cycle= 2101 11.49 sec, wall time 1.87 sec +diis-norm(errvec)=1.94147e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041091 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041091 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.54329377027849 +cycle= 2102 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 1.59e-14 |ddm|= 2.66e-15 + CPU time for cycle= 2102 11.05 sec, wall time 1.87 sec +diis-norm(errvec)=2.47656e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053059 Ecoul = 19.54329377027848 +cycle= 2103 E= -54.4011622402521 delta_E= 2.13e-14 |g|= 1.57e-14 |ddm|= 4.66e-15 + CPU time for cycle= 2103 10.69 sec, wall time 1.80 sec +diis-norm(errvec)=4.00753e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094151 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053057 Ecoul = 19.54329377027847 +cycle= 2104 E= -54.4011622402521 delta_E= 0 |g|= 2.43e-14 |ddm|= 8.44e-15 + CPU time for cycle= 2104 11.27 sec, wall time 2.12 sec +diis-norm(errvec)=3.33111e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094153 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.543293770278485 +cycle= 2105 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 1.12e-14 |ddm|= 2.66e-15 + CPU time for cycle= 2105 11.08 sec, wall time 1.79 sec +diis-norm(errvec)=2.56098e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053063 Ecoul = 19.543293770278495 +cycle= 2106 E= -54.4011622402521 delta_E= -1.42e-14 |g|= 2.48e-14 |ddm|= 5.77e-15 + CPU time for cycle= 2106 11.57 sec, wall time 2.09 sec +diis-norm(errvec)=2.72205e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094152 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278485 +cycle= 2107 E= -54.4011622402521 delta_E= 0 |g|= 1.84e-14 |ddm|= 4.33e-15 + CPU time for cycle= 2107 11.04 sec, wall time 1.81 sec +diis-norm(errvec)=2.38849e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041092 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041092 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420089 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920491 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.54329377027848 +cycle= 2108 E= -54.4011622402521 delta_E= 1.42e-14 |g|= 1.32e-14 |ddm|= 5.11e-15 + CPU time for cycle= 2108 11.54 sec, wall time 1.91 sec +diis-norm(errvec)=1.79041e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041093 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420086 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094148 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.543293770278495 +cycle= 2109 E= -54.4011622402521 delta_E= 0 |g|= 6.28e-15 |ddm|= 2.22e-15 + CPU time for cycle= 2109 11.65 sec, wall time 2.22 sec +diis-norm(errvec)=2.05964e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -0.570741233239991 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239992 LUMO = 0.129722955420087 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.726945496094149 LUMO = 0.140628994920492 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.94445601053062 Ecoul = 19.54329377027849 +cycle= 2110 E= -54.4011622402521 delta_E= -7.11e-15 |g|= 1.2e-14 |ddm|= 9.99e-16 + CPU time for cycle= 2110 11.58 sec, wall time 2.07 sec +alpha HOMO (B3u) = -0.57074123323999 LUMO (Ag) = 0.120646372041094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.1636007415286 LUMO = 0.120646372041094 + mo_energy = [-15.6723888 -1.16360074 0.12064637 0.44998153 0.44998153 + 0.96062006 1.49150858 1.49150858 4.97505449 4.97505449 + 6.28438666] +alpha-B1g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B2g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-B3g nocc = 0 + mo_energy = [0.44998153 1.49150858 4.97505449] +alpha-Au nocc = 0 + mo_energy = [1.47935813 4.82812888] +alpha-B1u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B2u nocc = 1 HOMO = -0.570741233239991 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +alpha-B3u nocc = 1 HOMO = -0.57074123323999 LUMO = 0.129722955420088 + mo_energy = [-0.57074123 0.12972296 0.72690918 1.47935813 1.47935813 3.27536167 + 4.82812888 4.82812888] +beta-Ag nocc = 2 HOMO = -0.72694549609415 LUMO = 0.140628994920493 + mo_energy = [-15.58270973 -0.7269455 0.14062899 0.47849956 0.47849956 + 1.06426315 1.62734592 1.62734592 5.14672563 5.14672563 + 6.38971581] +beta-B1g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B2g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-B3g nocc = 0 + mo_energy = [0.47849956 1.62734592 5.14672563] +beta-Au nocc = 0 + mo_energy = [1.51323611 4.92747587] +beta-B1u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B2u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +beta-B3u nocc = 0 + mo_energy = [0.07700675 0.22578007 0.88070749 1.51323611 1.51323611 3.43280919 + 4.92747587 4.92747587] +multiplicity = 3.757615 2S+1 = 4.0038057 +E1 = -73.9444560105306 Ecoul = 19.54329377027848 +Extra cycle E= -54.4011622402521 delta_E= 7.11e-15 |g|= 1.16e-14 |ddm|= 9.99e-16 + CPU time for scf_cycle 23863.68 sec, wall time 4340.00 sec + CPU time for SCF 23865.09 sec, wall time 4340.17 sec +converged SCF energy = -54.4011622402521 = 3.757615 2S+1 = 4.0038057 + +Starting run at: Fri 22 Aug 2025 09:38:38 PM EDT + ********************************************************************** + MRCC program system + ********************************************************************** + + Written by + Mihaly Kallay, Peter R. Nagy, David Mester, Laszlo Gyevi-Nagy, + Jozsef Csoka, P. Bernat Szabo, Zoltan Rolik, Gyula Samu, + Jozsef Csontos, Bence Hegely, Adam Ganyecz, Istvan Ladjanszki, + Lorant Szegedy, Bence Ladoczki, Klara Petrov, Mate Farkas, + Pal D. Mezei, and Reka A. Horvath + + Department of Physical Chemistry and Materials Science + Budapest University of Technology and Economics + Budapest P.O.Box 91, H-1521 Hungary + + www.mrcc.hu + + Release date: August 28, 2023 + + ************************ 2025-08-22 21:38:38 ************************* + Executing minp... + + Reading input from MINP... + + Input file: + +basis=aCVDZ-EMSL +iface=cfour +uncontract=off +calc=CC(3) +ccprog=mrcc +mem=4GB +core=corr +itol=18 +scftol=13 +cctol=6 +ccmaxit=999 +scfmaxit=9999 +scfiguess=ao +scftype=UHF +#rohftype=semicanonical +rest=2 +charge=+0 +mult=4 +refdet=serialno +1,2 +3,4,5 + +symm=5 +occ=2,0,0,0,0,1,1,1/2,0,0,0,0,0,0,0 +geom +N + +#Li 1 R +#R=3.065 + +#unit=angstroms + +tprint=0.01 +verbosity=3 +#nstate=4 + + + Checking keyword combinations... + + Keywords: + + active=none + agrid=ld0006-ld0590 + agrid_pssp=ld0006-ld0194 + agrid_pssp_sm=ld0006-ld0074 + basis=acvdz-emsl + basis_sm=none + basopt=off + bfbasis=none + bfgsmem=10 + bfgstol=1.0d-3 + boysalg=jacobi + bpcompo=0.985 + bpcompv=0.98 + bpdfo=0.985 + bpocc=0.985 + bppdo=0.985 + bppdv=0.98 + bpedo=0.985 + bpedv=0.98 + calc=cc(3) + ccmaxit=999 + ccprog=mrcc + ccsdalg=disk + ccsdmkl=seq + ccsdrest=off + ccsdthreads=2 + cctol=6 + charge=+0 + cialg=disk + ciguess=off + cmpgrp=auto + comprest=off + coord_sys=ric + core=corr + corembed=off + csapprox=off + cvs=off + dboc=off + delocsomofact= + dendec=cholesky + dens=0 + denscorr=0 + dfalg=lineq + dfbasis_cab=none + dfbasis_cor=none + dfbasis_scf=none + dfbasis_scf_sm=none + dfintran=ovirt + dft=off + dhexc=adc(2) + diag=david + docc= + domrad=10.d0 + drpaalg=fit + dual=off + dual_df=off + ecp=auto + edisp=off + edisp_embed=off + embed=off + epairestfact=off + epairscale=1.d0 + etemp=300 + epert=none + eps= + espcharge=off + excrad=0.d0 + excrad_fin=0.000000000D+00 + fitting=coulomb + fmm=off + fmmord=8 + fnonorb= + freq=off + gamma=1.d0 + gauss=spher + geom=zmat + gopt=off + ghost=none + gtol=7 + grdens=off + grid=auto + grid_sm=auto + gridbatch_cos=2000 + grtol=10 + guido_ct=off + hamilton=dc + iface=cfour + intalg=auto + ip_ea=off + itol=18 + laptol=1.d-2 + lccoporder=trffirst + lcorthr=normal + lccrest=off + ldfgrad_tol=8 + lmp2dens=on + lnoepso=0.d0 + lnoepsv=1e-6 + localcc=off + localcorrsymm=off + locintrf=disk + mact= + maxact=off + maxdim=200 + maxex=0 + maxmicroit=100 + mcscfiguess=hf + mem=4gb + mmprog= + molden=on + mpitasks=1 + mulmet=0 + mult=4 + nab=off + nacto=0 + nactv=0 + naf_amp=3.16d-3 + naf_cor=off + naf_f12=off + naf_scf=off + nafalg=albe + nafdens=off + naftyp= + nchol=auto + ndeps=1e-3 + nstate=1 + nsing=0 + nto=off + ntrip=0 + num_grad=off + occ=2,0,0,0,0,1,1,1/2,0,0,0,0,0,0,0 + occri=off + oniom=off + oniom_eechg=off + oniom_pcm=off + oniom_qcorr=off + optalg= + optmaxit=50 + optetol=1e-6 + optex=0 + optgtol=1e-4 + optstol=1e-3 + orblocc=off + orbloce=off + orbloco=off + orblocv=off + orblocguess=cholesky + osveps=1e-3 + ovirt=off + ovltol=1e-7 + ovosnorb=80.0 + pao_subsys_tol=1e-3 + pcm=off + popul=off + pressure=100000 + pssp=off + ptfreq=0.0 + ptthreads=2 + qmreg= + qmmm=off + qro=off + qscf=off + redcost_exc=off + redcost_tddft=off + refdet=serialno + rest=2 + rgrid=log3 + rism=off + rohfcore=semicanonical + rohftype=standard + scfalg=auto + scf_conv=auto + scfdamp=0.0d0 + scfdamp_mode=off + scfdamp_end=9999 + scfdamp_dampstep=0.d0 + scfdamp_dtol=0.0d0 + scfdamp_maxfact=0.0d0 + scfdamp_minfact=0.0d0 + scfdiis=on + scfdiis_dtol=0.0d0 + scfdiis_end=9999 + scfdiis_start=2 + scfdiis_step=1 + scfdiis_watch=off + scfdiis_wrange=10 + scfdiis_wlimit=5 + scfdiis_delmax=2 + scfdtol=14 + scfext=10 + scfguessdens= + scfiguess=ao + scfloc=off + scflshift=0.20 + scflshift_end=8 + scflshift_dtol=0.0 + scflshift_gaptol=0.20 + scfmaxit=9999 + scftype=uhf + scftol=13 + scspe=1.d0 + scsph=1.d0 + scsps=1.2d0 + scsps_t=1.2d0 + scspt=0.33333333333333 + scspt_t=0.33333333333333 + scspv=1.d0 + spairtol=1e-4 + sqmprog= + subminp=top + symm=5 + talg=occ + temp=298.15 + test=off + theodore=off + tlmo=0.999 + tpao=0.94 + tprint=0.01 + uncontract=off + unit=angs + usedisk=2 + verbosity=3 + wpairtol=0.100000000E-05 + + ************************ 2025-08-22 21:38:44 ************************* + Executing goldstone... + + Generation of CC equations in terms of H and T... + Generation of antisymmetrized Goldstone diagrams... + Number of diagrams in T^1 equations: 15 + Number of diagrams in T^2 equations: 37 + Number of diagrams in T^3 equations: 47 + Translation of diagrams to factorized equations... + Optimizing intermediate calculation... + Number of floating-point operations per iteration step: 6.2654E+08 + Probable CPU time per iteration step (hours): 0.01 + Required memory (Mbytes): 432.5 + Number of intermediates: 69 + Number of intermediates to be stored: 30 + Length of intermediate file (Mbytes): 9.8 + + ************************ 2025-08-22 21:38:49 ************************* + Executing xmrcc... + + ********************************************************************** + CC( 3 ) calculation + + + Allocation of4096.0 Mbytes of memory... + Number of spinorbitals: 92 + Number of alpha electrons: 5 + Number of beta electrons: 2 + Spin multiplicity: 2 + z-component of spin: 1.5 + Spatial symmetry: 5 + Convergence criterion: 1.0E-06 + Construction of occupation graphs... + Number of 0 -fold excitations: 1 + Number of 1 -fold excitations: 57 + Number of 2 -fold excitations: 3744 + Number of 3 -fold excitations: 129106 + Total number of configurations: 132908 + Calculation of coupling coefficients... + Length of intermediate file (Mbytes): 7.9 + + ====================================================================== + + Memory requirements /Mbyte/: + Minimal Optimal + Real*8: 6.6307 36.3154 + Integer: 6.4726 + Total: 13.1033 42.7880 + + + ************************ 2025-08-22 21:38:50 ************************* + Executing goldstone... + + Generation of CC equations in terms of H and T... + Generation of antisymmetrized Goldstone diagrams... + Number of diagrams in T^1 equations: 15 + Number of diagrams in T^2 equations: 34 + Number of diagrams in T^3 equations: 2 + Translation of diagrams to factorized equations... + Optimizing intermediate calculation... + Number of floating-point operations per iteration step: 6.2274E+07 + Probable CPU time per iteration step (hours): 0.00 + Required memory (Mbytes): 432.5 + Number of intermediates: 49 + Number of intermediates to be stored: 20 + Length of intermediate file (Mbytes): 8.5 + + ************************ 2025-08-22 21:38:52 ************************* + Executing xmrcc... + + ********************************************************************** + CC(2)(3) calculation + + + Allocation of4096.0 Mbytes of memory... + Number of spinorbitals: 92 + Number of alpha electrons: 5 + Number of beta electrons: 2 + Spin multiplicity: 2 + z-component of spin: 1.5 + Spatial symmetry: 5 + Convergence criterion: 1.0E-06 + Construction of occupation graphs... + Number of 0 -fold excitations: 1 + Number of 1 -fold excitations: 57 + Number of 2 -fold excitations: 3744 + Total number of configurations: 3802 + Calculation of coupling coefficients... + Length of intermediate file (Mbytes): 6.8 + + ====================================================================== + + Spin case 1 Alpha: 1 Beta: 2 + Number of excitations: 24858 + Spin case 2 Alpha: 2 Beta: 1 + Number of excitations: 90888 + Spin case 3 Alpha: 3 Beta: 0 + Number of excitations: 13360 + Number of 3 -fold excitations: 129106 + + Memory requirements /Mbyte/: + Minimal Optimal + Real*8: 23.8660 34.2290 + Integer: 3.7393 + Total: 27.6053 37.9683 + + + ************************ 2025-08-22 21:38:52 ************************* + Executing mrcc... + + ********************************************************************** + CCSD(T) calculation + + + OpenMP parallel version is running. + Number of CPU cores: 4 + Allocation of 34.2 Mbytes of memory... + Number of spinorbitals: 92 + Number of alpha electrons: 5 + Number of beta electrons: 2 + Spin multiplicity: 4 + z-component of spin: 1.5 + Spatial symmetry: 5 + Convergence criterion: 1.0E-06 + Construction of occupation graphs... + Number of 0-fold excitations: 1 + Number of 1-fold excitations: 57 + Number of 2-fold excitations: 3744 + Total number of determinants: 3802 + Calculation of coupling coefficients... + Initial cluster amplitudes are generated. + Length of intermediate file (Mbytes): 6.8 + Reading integral list from unit 55... + Sorting integrals... + Sorting integrals... + Sorting integrals... + Sorting integrals... + Energy of reference determinant [au]: -54.401162240252 + Calculation of MP denominators... + + Starting CC iteration... + ====================================================================== + Norm of residual vector: 0.90769626 + CPU time [min]: 0.068 Wall time [min]: 0.061 + + Iteration 1 CC energy: -54.50926667 Energy decrease: 0.10810443 + ====================================================================== + Norm of residual vector: 0.10197959 + CPU time [min]: 0.084 Wall time [min]: 0.066 + + Iteration 2 CC energy: -54.52307730 Energy decrease: 0.01381063 + ====================================================================== + Norm of residual vector: 0.02338035 + CPU time [min]: 0.101 Wall time [min]: 0.070 + + Iteration 3 CC energy: -54.52469793 Energy decrease: 0.00162063 + ====================================================================== + Norm of residual vector: 0.00524318 + CPU time [min]: 0.117 Wall time [min]: 0.074 + + Iteration 4 CC energy: -54.52490212 Energy decrease: 0.00020419 + ====================================================================== + Norm of residual vector: 0.00172323 + CPU time [min]: 0.134 Wall time [min]: 0.078 + + Iteration 5 CC energy: -54.52487594 Energy decrease: 0.00002618 + ====================================================================== + Norm of residual vector: 0.00055986 + CPU time [min]: 0.150 Wall time [min]: 0.082 + + Iteration 6 CC energy: -54.52487783 Energy decrease: 0.00000189 + ====================================================================== + Norm of residual vector: 0.00014987 + CPU time [min]: 0.166 Wall time [min]: 0.086 + + Iteration 7 CC energy: -54.52488313 Energy decrease: 0.00000530 + ====================================================================== + Norm of residual vector: 0.00003318 + CPU time [min]: 0.183 Wall time [min]: 0.090 + + Iteration 8 CC energy: -54.52488250 Energy decrease: 0.00000062 + ====================================================================== + Norm of residual vector: 0.00000536 + CPU time [min]: 0.200 Wall time [min]: 0.095 + + Iteration 9 CC energy: -54.52488252 Energy decrease: 0.00000001 + ====================================================================== + Norm of residual vector: 0.00000144 + CPU time [min]: 0.216 Wall time [min]: 0.099 + + Iteration 10 CC energy: -54.52488257 Energy decrease: 0.00000005 + ====================================================================== + Norm of residual vector: 0.00000026 + CPU time [min]: 0.233 Wall time [min]: 0.103 + + Iteration 11 CC energy: -54.52488256 Energy decrease: 4.4667E-09 + ====================================================================== + + Iteration has converged in 11 steps. + + Final results: + Total CCSD energy [au]: -54.524882560699 + + Perturbative corrections are calculated... + ====================================================================== + Spin case 1 Alpha: 1 Beta: 2 + Number of excitations: 24858 + CPU time [min]: 0.245 Wall time [min]: 0.106 + ====================================================================== + Spin case 2 Alpha: 2 Beta: 1 + Number of excitations: 90888 + CPU time [min]: 0.265 Wall time [min]: 0.111 + ====================================================================== + Spin case 3 Alpha: 3 Beta: 0 + Number of excitations: 13360 + CPU time [min]: 0.271 Wall time [min]: 0.112 + ====================================================================== + Number of 3-fold excitations: 129106 + + + CPU time [min]: 0.271 Wall time [min]: 0.112 + + Total CCSD[T] energy [au]: -54.527560994044 + Total CCSD(T) energy [au]: -54.527534831602 + + Dominant cluster amplitudes + Printing threshold: 1.00E-02 + + 1.000000 Reference determinant + -0.010046 2b -> 18b + -0.011244 2a 2b -> 18a 6b + -0.011283 2a 2b -> 6a 18b + -0.020708 2a 2b -> 18a 18b + -0.010829 2a 2b -> 28a 28b + -0.010829 2a 2b -> 29a 29b + -0.010829 2a 2b -> 30a 30b + -0.012980 2a 2b -> 15a 7b + -0.013724 2a 2b -> 15a 15b + -0.012980 2a 2b -> 16a 8b + -0.013724 2a 2b -> 16a 16b + -0.012980 2a 2b -> 17a 9b + -0.013724 2a 2b -> 17a 17b + -0.015666 3a 2b -> 11a 3b + -0.020909 3a 2b -> 26a 3b + -0.011193 3a 2b -> 6a 7b + 0.019454 3a 2b -> 11a 7b + 0.028089 3a 2b -> 26a 7b + -0.011029 3a 2b -> 6a 15b + -0.013761 3a 2b -> 18a 15b + 0.014530 3a 2b -> 26a 15b + -0.013707 3a 2b -> 13a 5b + -0.018379 3a 2b -> 29a 5b + 0.017021 3a 2b -> 13a 9b + 0.024690 3a 2b -> 29a 9b + 0.012771 3a 2b -> 29a 17b + -0.013707 3a 2b -> 14a 4b + -0.018379 3a 2b -> 30a 4b + 0.017021 3a 2b -> 14a 8b + 0.024690 3a 2b -> 30a 8b + 0.012771 3a 2b -> 30a 16b + -0.015347 3a 2b -> 15a 6b + -0.010849 3a 2b -> 7a 18b + -0.024164 3a 2b -> 15a 18b + 0.011793 3a 2b -> 31a 18b + 0.014694 4a 2b -> 10a 4b + 0.013597 4a 2b -> 26a 4b + 0.016294 4a 2b -> 27a 4b + -0.011193 4a 2b -> 6a 8b + -0.018247 4a 2b -> 10a 8b + -0.018266 4a 2b -> 26a 8b + -0.021889 4a 2b -> 27a 8b + -0.011029 4a 2b -> 6a 16b + -0.013761 4a 2b -> 18a 16b + -0.011323 4a 2b -> 27a 16b + -0.013707 4a 2b -> 12a 5b + -0.018379 4a 2b -> 28a 5b + 0.017021 4a 2b -> 12a 9b + 0.024690 4a 2b -> 28a 9b + 0.012771 4a 2b -> 28a 17b + -0.013707 4a 2b -> 14a 3b + -0.018379 4a 2b -> 30a 3b + 0.017021 4a 2b -> 14a 7b + 0.024690 4a 2b -> 30a 7b + 0.012771 4a 2b -> 30a 15b + -0.015347 4a 2b -> 16a 6b + -0.010849 4a 2b -> 8a 18b + -0.024164 4a 2b -> 16a 18b + 0.011793 4a 2b -> 32a 18b + -0.012440 5a 2b -> 10a 5b + -0.019922 5a 2b -> 27a 5b + -0.011193 5a 2b -> 6a 9b + 0.015448 5a 2b -> 10a 9b + -0.012151 5a 2b -> 11a 9b + 0.026763 5a 2b -> 27a 9b + -0.011029 5a 2b -> 6a 17b + -0.013761 5a 2b -> 18a 17b + 0.013844 5a 2b -> 27a 17b + -0.013707 5a 2b -> 12a 4b + -0.018379 5a 2b -> 28a 4b + 0.017021 5a 2b -> 12a 8b + 0.024690 5a 2b -> 28a 8b + 0.012771 5a 2b -> 28a 16b + -0.013707 5a 2b -> 13a 3b + -0.018379 5a 2b -> 29a 3b + 0.017021 5a 2b -> 13a 7b + 0.024690 5a 2b -> 29a 7b + 0.012771 5a 2b -> 29a 15b + -0.015347 5a 2b -> 17a 6b + -0.010849 5a 2b -> 9a 18b + -0.024164 5a 2b -> 17a 18b + 0.011793 5a 2b -> 33a 18b + 0.012933 4a 5a -> 9a 16a + -0.012933 4a 5a -> 8a 17a + -0.024775 4a 5a -> 16a 17a + 0.017170 4a 5a -> 27a 28a + -0.010803 4a 5a -> 17a 32a + 0.010803 4a 5a -> 16a 33a + 0.012933 3a 5a -> 9a 15a + -0.012933 3a 5a -> 7a 17a + -0.024775 3a 5a -> 15a 17a + -0.013380 3a 5a -> 26a 29a + 0.011165 3a 5a -> 27a 29a + -0.010803 3a 5a -> 17a 31a + 0.010803 3a 5a -> 15a 33a + 0.012933 3a 4a -> 8a 15a + -0.012933 3a 4a -> 7a 16a + -0.024775 3a 4a -> 15a 16a + -0.016360 3a 4a -> 26a 30a + -0.010803 3a 4a -> 16a 31a + 0.010803 3a 4a -> 15a 32a + 0.014717 2a 3a -> 15a 18a + 0.014717 2a 4a -> 16a 18a + 0.014717 2a 5a -> 17a 18a + + ************************ 2025-08-22 21:38:59 ************************* + Executing goldstone... + + Generation of CC equations in terms of H and T... + Generation of antisymmetrized Goldstone diagrams... + Number of diagrams in T^1 equations: 15 + Number of diagrams in T^2 equations: 37 + Number of diagrams in T^3 equations: 47 + Translation of diagrams to factorized equations... + Optimizing intermediate calculation... + Number of floating-point operations per iteration step: 6.2654E+08 + Probable CPU time per iteration step (hours): 0.01 + Required memory (Mbytes): 432.5 + Number of intermediates: 69 + Number of intermediates to be stored: 30 + Length of intermediate file (Mbytes): 9.8 + + ************************ 2025-08-22 21:38:59 ************************* + Executing xmrcc... + + ********************************************************************** + CC( 3 ) calculation + + + Allocation of4096.0 Mbytes of memory... + Number of spinorbitals: 92 + Number of alpha electrons: 5 + Number of beta electrons: 2 + Spin multiplicity: 2 + z-component of spin: 1.5 + Spatial symmetry: 5 + Convergence criterion: 1.0E-06 + Construction of occupation graphs... + Number of 0 -fold excitations: 1 + Number of 1 -fold excitations: 57 + Number of 2 -fold excitations: 3744 + Number of 3 -fold excitations: 129106 + Total number of configurations: 132908 + Calculation of coupling coefficients... + Length of intermediate file (Mbytes): 7.9 + + ====================================================================== + + Memory requirements /Mbyte/: + Minimal Optimal + Real*8: 6.6307 36.3154 + Integer: 6.4726 + Total: 13.1033 42.7880 + + + ************************ 2025-08-22 21:39:00 ************************* + Executing mrcc... + + ********************************************************************** + CCSDT calculation + + + OpenMP parallel version is running. + Number of CPU cores: 4 + Allocation of 36.3 Mbytes of memory... + Number of spinorbitals: 92 + Number of alpha electrons: 5 + Number of beta electrons: 2 + Spin multiplicity: 4 + z-component of spin: 1.5 + Spatial symmetry: 5 + Convergence criterion: 1.0E-06 + Construction of occupation graphs... + Number of 0-fold excitations: 1 + Number of 1-fold excitations: 57 + Number of 2-fold excitations: 3744 + Number of 3-fold excitations: 129106 + Total number of determinants: 132908 + Calculation of coupling coefficients... + Initial cluster amplitudes are read from unit 16. + Length of intermediate file (Mbytes): 7.9 + Reading integral list from unit 55... + Sorting integrals... + Sorting integrals... + Sorting integrals... + Sorting integrals... + Energy of reference determinant [au]: -54.401162240252 + Calculation of MP denominators... + + Starting CC iteration... + ====================================================================== + Norm of residual vector: 0.14857016 + CPU time [min]: 0.117 Wall time [min]: 0.048 + + Iteration 1 CC energy: -54.52488256 Energy decrease: 1.0161E-10 + ====================================================================== + Norm of residual vector: 0.02540194 + CPU time [min]: 0.179 Wall time [min]: 0.069 + + Iteration 2 CC energy: -54.52716931 Energy decrease: 0.00228675 + ====================================================================== + Norm of residual vector: 0.00781864 + CPU time [min]: 0.242 Wall time [min]: 0.090 + + Iteration 3 CC energy: -54.52778252 Energy decrease: 0.00061320 + ====================================================================== + Norm of residual vector: 0.00171560 + CPU time [min]: 0.306 Wall time [min]: 0.112 + + Iteration 4 CC energy: -54.52787412 Energy decrease: 0.00009160 + ====================================================================== + Norm of residual vector: 0.00059660 + CPU time [min]: 0.371 Wall time [min]: 0.133 + + Iteration 5 CC energy: -54.52789564 Energy decrease: 0.00002152 + ====================================================================== + Norm of residual vector: 0.00019235 + CPU time [min]: 0.436 Wall time [min]: 0.155 + + Iteration 6 CC energy: -54.52789820 Energy decrease: 0.00000256 + ====================================================================== + Norm of residual vector: 0.00007796 + CPU time [min]: 0.501 Wall time [min]: 0.177 + + Iteration 7 CC energy: -54.52789845 Energy decrease: 0.00000025 + ====================================================================== + Norm of residual vector: 0.00002917 + CPU time [min]: 0.567 Wall time [min]: 0.199 + + Iteration 8 CC energy: -54.52789882 Energy decrease: 0.00000037 + ====================================================================== + Norm of residual vector: 0.00000859 + CPU time [min]: 0.633 Wall time [min]: 0.221 + + Iteration 9 CC energy: -54.52789884 Energy decrease: 0.00000001 + ====================================================================== + Norm of residual vector: 0.00000209 + CPU time [min]: 0.703 Wall time [min]: 0.243 + + Iteration 10 CC energy: -54.52789882 Energy decrease: 0.00000002 + ====================================================================== + Norm of residual vector: 0.00000048 + CPU time [min]: 0.778 Wall time [min]: 0.262 + + Iteration 11 CC energy: -54.52789882 Energy decrease: 0.00000001 + ====================================================================== + + Iteration has converged in 11 steps. + + Final results: + Total CCSDT energy [au]: -54.527898821480 + + Dominant cluster amplitudes + Printing threshold: 1.00E-02 + + 1.000000 Reference determinant + -0.011603 2a 2b -> 18a 6b + -0.011651 2a 2b -> 6a 18b + -0.021126 2a 2b -> 18a 18b + -0.010053 2a 2b -> 27a 26b + -0.010053 2a 2b -> 26a 27b + -0.010945 2a 2b -> 28a 28b + -0.010945 2a 2b -> 29a 29b + -0.010945 2a 2b -> 30a 30b + -0.010090 2a 2b -> 7a 7b + -0.013416 2a 2b -> 15a 7b + -0.014038 2a 2b -> 15a 15b + -0.010090 2a 2b -> 8a 8b + -0.013416 2a 2b -> 16a 8b + -0.014038 2a 2b -> 16a 16b + -0.010090 2a 2b -> 9a 9b + -0.013416 2a 2b -> 17a 9b + -0.014038 2a 2b -> 17a 17b + -0.016783 3a 2b -> 11a 3b + -0.021596 3a 2b -> 26a 3b + -0.012003 3a 2b -> 6a 7b + 0.020668 3a 2b -> 11a 7b + 0.028934 3a 2b -> 26a 7b + -0.011497 3a 2b -> 6a 15b + -0.014057 3a 2b -> 18a 15b + 0.014862 3a 2b -> 26a 15b + -0.014685 3a 2b -> 13a 5b + -0.018982 3a 2b -> 29a 5b + 0.018083 3a 2b -> 13a 9b + 0.025432 3a 2b -> 29a 9b + 0.013063 3a 2b -> 29a 17b + -0.014685 3a 2b -> 14a 4b + -0.018982 3a 2b -> 30a 4b + 0.018083 3a 2b -> 14a 8b + 0.025432 3a 2b -> 30a 8b + 0.013063 3a 2b -> 30a 16b + -0.016207 3a 2b -> 15a 6b + -0.011365 3a 2b -> 7a 18b + -0.024914 3a 2b -> 15a 18b + 0.011922 3a 2b -> 31a 18b + 0.015742 4a 2b -> 10a 4b + 0.014043 4a 2b -> 26a 4b + 0.016829 4a 2b -> 27a 4b + -0.012003 4a 2b -> 6a 8b + -0.019386 4a 2b -> 10a 8b + -0.018815 4a 2b -> 26a 8b + -0.022547 4a 2b -> 27a 8b + -0.011497 4a 2b -> 6a 16b + -0.014057 4a 2b -> 18a 16b + -0.011581 4a 2b -> 27a 16b + -0.014685 4a 2b -> 12a 5b + -0.018982 4a 2b -> 28a 5b + 0.018083 4a 2b -> 12a 9b + 0.025432 4a 2b -> 28a 9b + 0.013063 4a 2b -> 28a 17b + -0.014685 4a 2b -> 14a 3b + -0.018982 4a 2b -> 30a 3b + 0.018083 4a 2b -> 14a 7b + 0.025432 4a 2b -> 30a 7b + 0.013063 4a 2b -> 30a 15b + -0.016207 4a 2b -> 16a 6b + -0.011365 4a 2b -> 8a 18b + -0.024914 4a 2b -> 16a 18b + 0.011922 4a 2b -> 32a 18b + -0.013327 5a 2b -> 10a 5b + 0.010483 5a 2b -> 11a 5b + -0.020576 5a 2b -> 27a 5b + -0.012003 5a 2b -> 6a 9b + 0.016412 5a 2b -> 10a 9b + -0.012909 5a 2b -> 11a 9b + -0.010119 5a 2b -> 26a 9b + 0.027568 5a 2b -> 27a 9b + -0.011497 5a 2b -> 6a 17b + -0.014057 5a 2b -> 18a 17b + 0.014160 5a 2b -> 27a 17b + -0.014685 5a 2b -> 12a 4b + -0.018982 5a 2b -> 28a 4b + 0.018083 5a 2b -> 12a 8b + 0.025432 5a 2b -> 28a 8b + 0.013063 5a 2b -> 28a 16b + -0.014685 5a 2b -> 13a 3b + -0.018982 5a 2b -> 29a 3b + 0.018083 5a 2b -> 13a 7b + 0.025432 5a 2b -> 29a 7b + 0.013063 5a 2b -> 29a 15b + -0.016207 5a 2b -> 17a 6b + -0.011365 5a 2b -> 9a 18b + -0.024914 5a 2b -> 17a 18b + 0.011922 5a 2b -> 33a 18b + 0.013851 4a 5a -> 9a 16a + -0.013851 4a 5a -> 8a 17a + -0.025889 4a 5a -> 16a 17a + -0.010378 4a 5a -> 12a 27a + 0.010426 4a 5a -> 10a 28a + 0.017652 4a 5a -> 27a 28a + -0.010917 4a 5a -> 17a 32a + 0.010917 4a 5a -> 16a 33a + 0.013851 3a 5a -> 9a 15a + -0.013851 3a 5a -> 7a 17a + -0.025889 3a 5a -> 15a 17a + -0.013756 3a 5a -> 26a 29a + 0.011479 3a 5a -> 27a 29a + -0.010917 3a 5a -> 17a 31a + 0.010917 3a 5a -> 15a 33a + 0.013851 3a 4a -> 8a 15a + -0.013851 3a 4a -> 7a 16a + -0.025889 3a 4a -> 15a 16a + -0.016819 3a 4a -> 26a 30a + -0.010917 3a 4a -> 16a 31a + 0.010917 3a 4a -> 15a 32a + 0.014975 2a 3a -> 15a 18a + 0.014975 2a 4a -> 16a 18a + 0.014975 2a 5a -> 17a 18a + + ************************ 2025-08-22 21:39:16 ************************* + Normal termination of mrcc. + ********************************************************************** +Program finished with exit code 0 at: Fri 22 Aug 2025 09:39:16 PM EDT diff --git a/N/summary.txt b/N/summary.txt index 88fbc0e..2495578 100644 --- a/N/summary.txt +++ b/N/summary.txt @@ -134,6 +134,18 @@ CCSD(T) -54.582264718002 CCSDT -54.582600834960 aCV5Z-EMSL -CCSD -54.582559351614 +CCSD -54.582559351614 CCSD(T) -54.585943892798 -CCSDT -54.586252152052 \ No newline at end of file +CCSDT -54.586252152052 + + UHF [au] + +aCVDZ-ESML +CCSD -54.487239140293 +CCSD(T) -54.488530161690 +CCSDT -54.488776190040 + +aCVTZ-ESML +CCSD -54.524882560699 +CCSD(T) -54.527534831602 +CCSDT -54.527898821480